Mercurial > repos > bgruening > chemfp
changeset 2:70b071de9bee draft
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/chemfp commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
| author | bgruening |
|---|---|
| date | Sat, 20 May 2017 08:31:44 -0400 |
| parents | 43a9e7d9b24f |
| children | 892811a1f12c |
| files | butina_clustering.py butina_clustering.xml chemfp_clustering/butina_clustering.py chemfp_clustering/butina_clustering.xml chemfp_clustering/nxn_clustering.py chemfp_clustering/nxn_clustering.xml chemfp_clustering/old/butina_clustering_old.py chemfp_clustering/old/in.fps chemfp_clustering/old/new.txt chemfp_clustering/old/old.res chemfp_clustering/old/old.txt chemfp_clustering/old/oldm.res chemfp_clustering/old/out.txt chemfp_clustering/old/u_new.txt chemfp_clustering/old/u_old.txt chemfp_clustering/test-data/NxN_Clustering_on_q.svg chemfp_clustering/test-data/Taylor-Butina_Clustering_on_data_q.txt chemfp_mol2fps/mol2fps.xml chemfp_mol2fps/test-data/CID_2244.can chemfp_mol2fps/test-data/CID_2244.inchi chemfp_mol2fps/test-data/CID_2244.sdf chemfp_mol2fps/test-data/CID_2244.smi chemfp_mol2fps/test-data/CID_2244_FP2.fps chemfp_mol2fps/test-data/CID_2244_FP3.fps chemfp_mol2fps/test-data/CID_2244_FP4.fps chemfp_mol2fps/test-data/CID_2244_maccs.fps chemfp_sdf2fps/sdf2fps.xml mol2fps.xml nxn_clustering.py nxn_clustering.xml repository_dependencies.xml sdf2fps.xml test-data/CID_2244.can test-data/CID_2244.inchi test-data/CID_2244.sdf test-data/CID_2244.smi test-data/CID_2244_FP2.fps test-data/CID_2244_FP3.fps test-data/CID_2244_FP4.fps test-data/CID_2244_MACCS.fps test-data/CID_2244_maccs.fps test-data/NxN_Clustering_on_q.svg test-data/Taylor-Butina_Clustering_on_data_q.txt test-data/q.fps test-data/sdf2fps_result1.fps test-data/targets.fps tool_dependencies.xml |
| diffstat | 47 files changed, 1755 insertions(+), 56216 deletions(-) [+] |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/butina_clustering.py Sat May 20 08:31:44 2017 -0400 @@ -0,0 +1,134 @@ +#!/usr/bin/env python +""" + Modified version of code examples from the chemfp project. + http://code.google.com/p/chem-fingerprints/ + Thanks to Andrew Dalke of Andrew Dalke Scientific! +""" + +import chemfp +import sys +import os +import tempfile +import argparse +import subprocess +from chemfp import search + +def unix_sort(results): + temp_unsorted = tempfile.NamedTemporaryFile(delete=False) + for (i,indices) in enumerate( results.iter_indices() ): + temp_unsorted.write('%s %s\n' % (len(indices), i)) + temp_unsorted.close() + temp_sorted = tempfile.NamedTemporaryFile(delete=False) + temp_sorted.close() + p = subprocess.Popen(['sort', '-n', '-r', '-k', '1,1'], stdin=open(temp_unsorted.name), stdout=open(temp_sorted.name, 'w+')) + stdout, stderr = p.communicate() + return_code = p.returncode + + if return_code: + sys.stdout.write(stdout) + sys.stderr.write(stderr) + sys.stderr.write("Return error code %i from command:\n" % return_code) + temp_sorted.close() + os.remove(temp_unsorted.name) + + for line in open(temp_sorted.name): + size, fp_idx = line.strip().split() + yield (int(size), int(fp_idx)) + + os.remove(temp_sorted.name) + +def butina( args ): + """ + Taylor-Butina clustering from the chemfp help. + """ + out = args.output_path + targets = chemfp.open( args.input_path, format='fps' ) + arena = chemfp.load_fingerprints( targets ) + + chemfp.set_num_threads( args.processors ) + results = search.threshold_tanimoto_search_symmetric(arena, threshold = args.tanimoto_threshold) + results.reorder_all("move-closest-first") + + sorted_ids = unix_sort(results) + + # Determine the true/false singletons and the clusters + true_singletons = [] + false_singletons = [] + clusters = [] + + seen = set() + #for (size, fp_idx, members) in results: + for (size, fp_idx) in sorted_ids: + members = results[fp_idx].get_indices() + #print arena.ids[ fp_idx ], [arena.ids[ m ] for m in members] + if fp_idx in seen: + # Can't use a centroid which is already assigned + continue + seen.add(fp_idx) + + if size == 0: + # The only fingerprint in the exclusion sphere is itself + true_singletons.append( fp_idx ) + continue + + # Figure out which ones haven't yet been assigned + unassigned = set(members) - seen + + if not unassigned: + false_singletons.append(fp_idx) + continue + + # this is a new cluster + clusters.append( (fp_idx, unassigned) ) + seen.update(unassigned) + + len_cluster = len(clusters) + #out.write( "#%s true singletons: %s\n" % ( len(true_singletons), " ".join(sorted(arena.ids[idx] for idx in true_singletons)) ) ) + #out.write( "#%s false singletons: %s\n" % ( len(false_singletons), " ".join(sorted(arena.ids[idx] for idx in false_singletons)) ) ) + + out.write( "#%s true singletons\n" % len(true_singletons) ) + out.write( "#%s false singletons\n" % len(false_singletons) ) + out.write( "#clusters: %s\n" % len_cluster ) + + # Sort so the cluster with the most compounds comes first, + # then by alphabetically smallest id + def cluster_sort_key(cluster): + centroid_idx, members = cluster + return -len(members), arena.ids[centroid_idx] + + clusters.sort(key=cluster_sort_key) + + for centroid_idx, members in clusters: + centroid_name = arena.ids[centroid_idx] + out.write("%s\t%s\t%s\n" % (centroid_name, len(members), " ".join(arena.ids[idx] for idx in members))) + #ToDo: len(members) need to be some biggest top 90% or something ... + + for idx in true_singletons: + out.write("%s\t%s\n" % (arena.ids[idx], 0)) + + out.close() + + +if __name__ == "__main__": + parser = argparse.ArgumentParser(description="""Taylor-Butina clustering for fps files. +For more details please see the original publication or the chemfp documentation: +http://www.chemomine.co.uk/dbclus-paper.pdf +https://chemfp.readthedocs.org +""") + + parser.add_argument("-i", "--input", dest="input_path", + required=True, + help="Path to the input file.") + + parser.add_argument("-o", "--output", dest="output_path", type=argparse.FileType('w'), + default=sys.stdout, + help="Path to the output file.") + + parser.add_argument("-t", "--threshold", dest="tanimoto_threshold", type=float, + default=0.8, + help="Tanimoto threshold [0.8]") + + parser.add_argument('-p', '--processors', type=int, default=4) + + options = parser.parse_args() + butina( options )
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/butina_clustering.xml Sat May 20 08:31:44 2017 -0400 @@ -0,0 +1,93 @@ +<tool id="ctb_chemfp_butina_clustering" name="Taylor-Butina Clustering" version="0.2"> + <description>of molecular fingerprints</description> + <requirements> + <requirement type="package" version="1.1p1">chemfp</requirement> + <requirement type="package" version="2.4.1">openbabel</requirement> + </requirements> + <command detect_errors="exit_code"> +<![CDATA[ + python '$__tool_directory__/butina_clustering.py' + -i '$infile' + -t $threshold + -o '$outfile' + -p \${GALAXY_SLOTS:-1} +]]> + </command> + <inputs> + <param name="infile" type="data" format="fps" label="Finperprint dataset" help="Dataset missing? See TIP below"/> + <param name='threshold' type='float' value='0.8'/> + </inputs> + <outputs> + <data format="tabular" name="outfile"/> + </outputs> + <tests> + <test> + <param name="infile" ftype="fps" value="targets.fps"/> + <param name='threshold' value='0.8' ></param> + <output name="outfile" ftype="tabular" file='Taylor-Butina_Clustering_on_data_q.txt'/> + </test> + </tests> +<help> +<![CDATA[ + + +.. class:: infomark + +**What this tool does** + +Unsupervised non-hierarchical clustering method based on the Taylor-Butina algorithm, which guarantees that every cluster contains molecules which are within a distance cutoff of the central molecule. This tool is based on the chemfp_ project. + +.. _chemfp: http://chemfp.com/ + +----- + +.. class:: infomark + +**Input** + +| Molecular fingerprints in FPS format. +| Open Babel Fastsearch index is not supported. + +* Example:: + + - fingerprints in FPS format + + #FPS1 + #num_bits=881 + #type=CACTVS-E_SCREEN/1.0 extended=2 + #software=CACTVS/unknown + #source=/home/mohammed/galaxy-central/database/files/000/dataset_423.dat + #date=2012-02-09T13:20:37 + 07ce04000000000000000000000000000080060000000c000000000000001a800f0000780008100000701487e960cc0bed3248000580644626004101b4844805901b041c2e + 19511e45039b8b2926101609401b13e40800000000000100200000040080000010000002000000000000 55169009 + 07ce04000000000000000000000000000080060000000c000000000000001a800f0000780008100000701087e960cc0bed3248000580644626004101b4844805901b041c2e + 19111e45039b8b2926105609401313e40800000000000100200000040080000010000002000000000000 55079807 + ........ + + - Tanimoto threshold : 0.8 (between 0 and 1) + +----- + +.. class:: infomark + +**Output** + +* Example:: + + 0 true singletons + => + + 0 false singletons + => + + 1 clusters + 55091849 has 12 other members + => 6499094 6485578 55079807 3153534 55102353 55091466 55091416 6485577 55169009 55091752 55091467 55168823 + + +]]> + </help> + <citations> + <citation type="doi">10.1186/1758-2946-5-S1-P36</citation> + </citations> +</tool>
--- a/chemfp_clustering/butina_clustering.py Sun Nov 01 10:27:01 2015 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,135 +0,0 @@ -#!/usr/bin/env python -""" - Modified version of code examples from the chemfp project. - http://code.google.com/p/chem-fingerprints/ - Thanks to Andrew Dalke of Andrew Dalke Scientific! -""" - -import chemfp -import sys -import os -import tempfile -import argparse -import subprocess -from chemfp import search - -def unix_sort(results): - temp_unsorted = tempfile.NamedTemporaryFile(delete=False) - for (i,indices) in enumerate( results.iter_indices() ): - temp_unsorted.write('%s %s\n' % (len(indices), i)) - temp_unsorted.close() - temp_sorted = tempfile.NamedTemporaryFile(delete=False) - temp_sorted.close() - p = subprocess.Popen(['sort', '-n', '-r', '-k', '1,1'], stdin=open(temp_unsorted.name), stdout=open(temp_sorted.name, 'w+')) - stdout, stderr = p.communicate() - return_code = p.returncode - - if return_code: - sys.stdout.write(stdout) - sys.stderr.write(stderr) - sys.stderr.write("Return error code %i from command:\n" % return_code) - temp_sorted.close() - os.remove(temp_unsorted.name) - - for line in open(temp_sorted.name): - size, fp_idx = line.strip().split() - yield (int(size), int(fp_idx)) - - os.remove(temp_sorted.name) - -def butina( args ): - """ - Taylor-Butina clustering from the chemfp help. - """ - out = args.output_path - targets = chemfp.open( args.input_path, format='fps' ) - arena = chemfp.load_fingerprints( targets ) - - chemfp.set_num_threads( args.processors ) - results = search.threshold_tanimoto_search_symmetric(arena, threshold = args.tanimoto_threshold) - results.reorder_all("move-closest-first") - - sorted_ids = unix_sort(results) - - # Determine the true/false singletons and the clusters - true_singletons = [] - false_singletons = [] - clusters = [] - - seen = set() - #for (size, fp_idx, members) in results: - for (size, fp_idx) in sorted_ids: - members = results[fp_idx].get_indices() - #print arena.ids[ fp_idx ], [arena.ids[ m ] for m in members] - if fp_idx in seen: - # Can't use a centroid which is already assigned - continue - seen.add(fp_idx) - - if size == 0: - # The only fingerprint in the exclusion sphere is itself - true_singletons.append( fp_idx ) - continue - - # Figure out which ones haven't yet been assigned - unassigned = set(members) - seen - - if not unassigned: - false_singletons.append(fp_idx) - continue - - # this is a new cluster - clusters.append( (fp_idx, unassigned) ) - seen.update(unassigned) - - len_cluster = len(clusters) - #out.write( "#%s true singletons: %s\n" % ( len(true_singletons), " ".join(sorted(arena.ids[idx] for idx in true_singletons)) ) ) - #out.write( "#%s false singletons: %s\n" % ( len(false_singletons), " ".join(sorted(arena.ids[idx] for idx in false_singletons)) ) ) - - out.write( "#%s true singletons\n" % len(true_singletons) ) - out.write( "#%s false singletons\n" % len(false_singletons) ) - out.write( "#clusters: %s\n" % len_cluster ) - - # Sort so the cluster with the most compounds comes first, - # then by alphabetically smallest id - def cluster_sort_key(cluster): - centroid_idx, members = cluster - return -len(members), arena.ids[centroid_idx] - - clusters.sort(key=cluster_sort_key) - - for centroid_idx, members in clusters: - centroid_name = arena.ids[centroid_idx] - out.write("%s\t%s\t%s\n" % (centroid_name, len(members), " ".join(arena.ids[idx] for idx in members))) - #ToDo: len(members) need to be some biggest top 90% or something ... - - for idx in true_singletons: - out.write("%s\t%s\n" % (arena.ids[idx], 0)) - - out.close() - - -if __name__ == "__main__": - parser = argparse.ArgumentParser(description="""Taylor-Butina clustering for fps files. -For more details please see the original publication or the chemfp documentation: -http://www.chemomine.co.uk/dbclus-paper.pdf -https://chemfp.readthedocs.org -""") - - parser.add_argument("-i", "--input", dest="input_path", - required=True, - help="Path to the input file.") - - parser.add_argument("-o", "--output", dest="output_path", type=argparse.FileType('w'), - default=sys.stdout, - help="Path to the output file.") - - parser.add_argument("-t", "--threshold", dest="tanimoto_threshold", type=float, - default=0.8, - help="Tanimoto threshold [0.8]") - - parser.add_argument('-p', '--processors', type=int, - default=4) - - options = parser.parse_args() - butina( options )
--- a/chemfp_clustering/butina_clustering.xml Sun Nov 01 10:27:01 2015 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,100 +0,0 @@ -<tool id="ctb_chemfp_butina_clustering" name="Taylor-Butina Clustering" version="0.1"> - <description>of molecular fingerprints</description> - <requirements> - <requirement type="package" version="1.1p1">chemfp</requirement> - <requirement type="package" version="2.3.2">openbabel</requirement> - </requirements> - <command interpreter='python'> -<![CDATA[ - butina_clustering.py - -i $infile - -t $threshold - -o $outfile - -p 4 -]]> - </command> - <inputs> - <param name="infile" type="data" format="fps" label="Finperprint dataset" help="Dataset missing? See TIP below"/> - <param name='threshold' type='float' value='0.8'/> - </inputs> - <outputs> - <data format="tabular" name="outfile" label="${tool.name} on ${on_string}"/> - </outputs> - <tests> - <test> - <param name="infile" ftype="fps" value="q.fps"/> - <param name='threshold' value='0.8' ></param> - <output name="outfile" ftype="tabular" file='Taylor-Butina_Clustering_on_data_q.txt'/> - </test> - </tests> -<help> -<![CDATA[ - - -.. class:: infomark - -**What this tool does** - -Unsupervised non-hierarchical clustering method based on the Taylor-Butina algorithm, which guarantees that every cluster contains molecules which are within a distance cutoff of the central molecule. This tool is based on the chemfp_ project. - -.. _chemfp: http://chemfp.com/ - ------ - -.. class:: infomark - -**Input** - -| Molecular fingerprints in FPS format. -| Open Babel Fastsearch index is not supported. - -* Example:: - - - fingerprints in FPS format - - #FPS1 - #num_bits=881 - #type=CACTVS-E_SCREEN/1.0 extended=2 - #software=CACTVS/unknown - #source=/home/mohammed/galaxy-central/database/files/000/dataset_423.dat - #date=2012-02-09T13:20:37 - 07ce04000000000000000000000000000080060000000c000000000000001a800f0000780008100000701487e960cc0bed3248000580644626004101b4844805901b041c2e - 19511e45039b8b2926101609401b13e40800000000000100200000040080000010000002000000000000 55169009 - 07ce04000000000000000000000000000080060000000c000000000000001a800f0000780008100000701087e960cc0bed3248000580644626004101b4844805901b041c2e - 19111e45039b8b2926105609401313e40800000000000100200000040080000010000002000000000000 55079807 - ........ - - - Tanimoto threshold : 0.8 (between 0 and 1) - ------ - -.. class:: infomark - -**Output** - -* Example:: - - 0 true singletons - => - - 0 false singletons - => - - 1 clusters - 55091849 has 12 other members - => 6499094 6485578 55079807 3153534 55102353 55091466 55091416 6485577 55169009 55091752 55091467 55168823 - ------ - -.. class:: infomark - -**Cite** - -The chemfp_ project from Andrew Dalke! - -.. _chemfp: http://chemfp.com/ - -]]> - </help> - -</tool>
--- a/chemfp_clustering/nxn_clustering.py Sun Nov 01 10:27:01 2015 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,80 +0,0 @@ -#!/usr/bin/env python -""" - Modified version of code examples from the chemfp project. - http://code.google.com/p/chem-fingerprints/ - Thanks to Andrew Dalke of Andrew Dalke Scientific! -""" -import matplotlib -matplotlib.use('Agg') -import argparse -import os -import chemfp -import scipy.cluster.hierarchy as hcluster -import pylab -import numpy - -def distance_matrix(arena, tanimoto_threshold = 0.0): - n = len(arena) - # Start off a similarity matrix with 1.0s along the diagonal - try: - similarities = numpy.identity(n, "d") - except: - raise Exception('Input dataset is to large!') - chemfp.set_num_threads( args.processors ) - - ## Compute the full similarity matrix. - # The implementation computes the upper-triangle then copies - # the upper-triangle into lower-triangle. It does not include - # terms for the diagonal. - results = chemfp.search.threshold_tanimoto_search_symmetric(arena, threshold=tanimoto_threshold) - - # Copy the results into the NumPy array. - for row_index, row in enumerate(results.iter_indices_and_scores()): - for target_index, target_score in row: - similarities[row_index, target_index] = target_score - - # Return the distance matrix using the similarity matrix - return 1.0 - similarities - - -if __name__ == "__main__": - parser = argparse.ArgumentParser(description="""NxN clustering for fps files. -For more details please see the chemfp documentation: -https://chemfp.readthedocs.org -""") - - parser.add_argument("-i", "--input", dest="input_path", - required=True, - help="Path to the input file.") - - parser.add_argument("-c", "--cluster", dest="cluster_image", - help="Path to the output cluster image.") - - parser.add_argument("-s", "--smatrix", dest="similarity_matrix", - help="Path to the similarity matrix output file.") - - parser.add_argument("-t", "--threshold", dest="tanimoto_threshold", - type=float, default=0.0, - help="Tanimoto threshold [0.0]") - - parser.add_argument("--oformat", default='png', help="Output format (png, svg)") - - parser.add_argument('-p', '--processors', type=int, - default=4) - - args = parser.parse_args() - - targets = chemfp.open( args.input_path, format='fps' ) - arena = chemfp.load_fingerprints( targets ) - distances = distance_matrix( arena, args.tanimoto_threshold ) - - if args.similarity_matrix: - distances.tofile( args.similarity_matrix ) - - if args.cluster_image: - linkage = hcluster.linkage( distances, method="single", metric="euclidean" ) - - hcluster.dendrogram(linkage, labels=arena.ids) - - pylab.savefig( args.cluster_image, format=args.oformat ) -
--- a/chemfp_clustering/nxn_clustering.xml Sun Nov 01 10:27:01 2015 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,126 +0,0 @@ -<tool id="ctb_chemfp_nxn_clustering" name="NxN Clustering" version="0.2"> - <description>of molecular fingerprints</description> - <requirements> - <requirement type="package" version="1.7.0">numpy</requirement> - <requirement type="package" version="1.1p1">chemfp</requirement> - <requirement type="package" version="1.2.1">matplotlib</requirement> - <requirement type="package" version="0.12.0">scipy</requirement> - <requirement type="package" version="2.3.2">openbabel</requirement> - </requirements> - <command interpreter='python'> -<![CDATA[ - nxn_clustering.py - -i $infile - -t $threshold - #if str($output_files) in ['both', 'image']: - --cluster $image - #end if - #if str($output_files) in ['both', 'matrix']: - --smatrix $smilarity_matrix - #end if - --oformat $oformat -]]> - </command> - <inputs> - <param name="infile" type="data" format="fps" label="Finperprint dataset" help="Dataset missing? See TIP below"/> - <param name='threshold' type='float' value='0.0' /> - <param name='oformat' type='select' format='text' label="Format of the resulting picture"> - <option value='png'>PNG</option> - <option value='svg'>SVG</option> - </param> - <param name='output_files' type='select' format='text' label="Output options"> - <option value='both'>NxN matrix and Image</option> - <option value='image'>Image</option> - <option value='matrix'>NxN Matrix</option> - </param> - - </inputs> - <outputs> - <data name="image" type="data" format="svg" label="${tool.name} on ${on_string} - Cluster Image"> - <filter>output_files == "both" or output_files == "image"</filter> - <change_format> - <when input="oformat" value="png" format="png"/> - </change_format> - </data> - <data name="smilarity_matrix" format="binary" label="${tool.name} on ${on_string} - Similarity Matrix"> - <filter>output_files == "both" or output_files == "matrix"</filter> - </data> - </outputs> - <tests> - <test> - <param name="infile" ftype="fps" value="q.fps" /> - <param name='treshold' value='0.75' /> - <param name='output_files' value='image' /> - <output ftype="svg" name="outfile" file='NxN_Clustering_on_q.svg' /> - </test> - </tests> - <help> -<![CDATA[ - -.. class:: infomark - -**What this tool does** - -Generating hierarchical clusters and visualizing clusters with dendrograms. -For the clustering and the fingerprint handling the chemfp_ project is used. - -.. _chemfp: http://chemfp.com/ - ------ - -.. class:: warningmark - -**Hint** - -The plotting of the cluster image is sensible only with a small dataset. - ------ - -.. class:: infomark - -**Input** - -Molecular fingerprints in FPS format. Open Babel Fastsearch index is not supported. - -* Example:: - - - fingerprints in FPS format - - #FPS1 - #num_bits=881 - #type=CACTVS-E_SCREEN/1.0 extended=2 - #software=CACTVS/unknown - #source=/home/mohammed/galaxy-central/database/files/000/dataset_423.dat - #date=2012-02-09T13:20:37 - 07ce04000000000000000000000000000080060000000c000000000000001a800f0000780008100000701487e960cc0bed3248000580644626004101b4844805901b041c2e - 19511e45039b8b2926101609401b13e40800000000000100200000040080000010000002000000000000 55169009 - 07ce04000000000000000000000000000080060000000c000000000000001a800f0000780008100000701087e960cc0bed3248000580644626004101b4844805901b041c2e - 19111e45039b8b2926105609401313e40800000000000100200000040080000010000002000000000000 55079807 - ........ - - - Tanimoto threshold : 0.8 (between 0 and 1) - ------ - -.. class:: informark - -**Output** - -* Example:: - - .. image:: $PATH_TO_IMAGES/NxN_clustering.png - ------ - -.. class:: infomark - -**Cite** - -The chemfp_ project from Andrew Dalke! - -.. _chemfp: http://chemfp.com/ - -]]> - </help> - -</tool>
--- a/chemfp_clustering/old/butina_clustering_old.py Sun Nov 01 10:27:01 2015 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,97 +0,0 @@ -#!/usr/bin/env python -""" - Modified version of code examples from the chemfp project. - http://code.google.com/p/chem-fingerprints/ - Thanks to Andrew Dalke of Andrew Dalke Scientific! -""" - -import chemfp -import sys -import os -import tempfile - -temp_file = tempfile.NamedTemporaryFile() -temp_link = "%s.%s" % (temp_file.name, 'fps') -temp_file.close() -os.system('ln -s %s %s' % (os.path.realpath(sys.argv[1]), temp_link) ) - - -chemfp_fingerprint_file = temp_link -tanimoto_threshold = float(sys.argv[2]) -outfile = sys.argv[3] -processors = int(sys.argv[4]) - - -def get_hit_indicies(hits): - return [id for (id, score) in hits] - -out = open(outfile, 'w') -dataset = chemfp.load_fingerprints( chemfp_fingerprint_file ) - -chemfp.set_num_threads( processors ) -search = dataset.threshold_tanimoto_search_arena(dataset, threshold = tanimoto_threshold) -#search = chemfp.search.threshold_tanimoto_search_symmetric (dataset, threshold = tanimoto_threshold) - -# Reorder so the centroid with the most hits comes first. -# (That's why I do a reverse search.) -# Ignore the arbitrariness of breaking ties by fingerprint index -results = sorted( ( (len(hits), i, hits) for (i, hits) in enumerate(search.iter_indices_and_scores()) ),reverse=True) - - -# Determine the true/false singletons and the clusters -true_singletons = [] -false_singletons = [] -clusters = [] - -seen = set() - -for (size, fp_idx, hits) in results: - if fp_idx in seen: - # Can't use a centroid which is already assigned - continue - seen.add(fp_idx) - print size, fp_idx, hits - if size == 1: - # The only fingerprint in the exclusion sphere is itself - true_singletons.append(fp_idx) - continue - - members = get_hit_indicies(hits) - # Figure out which ones haven't yet been assigned - unassigned = [target_idx for target_idx in members if target_idx not in seen] - - if not unassigned: - false_singletons.append(fp_idx) - continue - - # this is a new cluster - clusters.append( (fp_idx, unassigned) ) - seen.update(unassigned) - -len_cluster = len(clusters) -#out.write( "#%s true singletons: %s\n" % ( len(true_singletons), " ".join(sorted(dataset.ids[idx] for idx in true_singletons)) ) ) -#out.write( "#%s false singletons: %s\n" % ( len(false_singletons), " ".join(sorted(dataset.ids[idx] for idx in false_singletons)) ) ) - -out.write( "#%s true singletons\n" % len(true_singletons) ) -out.write( "#%s false singletons\n" % len(false_singletons) ) -out.write( "#clusters: %s\n" % len_cluster ) - -# Sort so the cluster with the most compounds comes first, -# then by alphabetically smallest id -def cluster_sort_key(cluster): - centroid_idx, members = cluster - return -len(members), dataset.ids[centroid_idx] - -clusters.sort(key=cluster_sort_key) - - -for centroid_idx, members in clusters: - centroid_name = dataset.ids[centroid_idx] - out.write("%s\t%s\t%s\n" % (centroid_name, len(members), " ".join(sorted(dataset.ids[idx] for idx in members)))) - #ToDo: len(members) need to be some biggest top 90% or something ... - -for idx in sorted(true_singletons): - out.write("%s\t%s\n" % (dataset.ids[idx], 0)) - -out.close() -os.remove( temp_link )
--- a/chemfp_clustering/old/in.fps Sun Nov 01 10:27:01 2015 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,8 +0,0 @@ -#FPS1 -#num_bits=1021 -#type=OpenBabel-FP2/1 -#software=OpenBabel/2.3.90 -#source=/media/data/web/galaxy-central/database/job_working_directory/065/65986/task_0/dataset_69208.dat -#date=2013-04-12T10:40:57 -00220160a00006e20000e6060f0300e4841084982840200c014e002c0410040014011115004010279800311100043605210244501832c000a2a801162080000144000c302065020881082000c2040738a2088150018a210090800b088049500019b00c08006440811300500021010120104c801102081842100003010a024200 a -00220160a00006e20000e6060f0300e4841084982840200c014e002c0410040014011115004010279800311100043605210244501832c000a2a801162080000144000c302065020881082000c2040738a2088150018a210090800b088049500019b00c08006440811300500021010120104c801102081842100003010a024200 b
--- a/chemfp_clustering/old/new.txt Sun Nov 01 10:27:01 2015 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,10315 +0,0 @@ -#4831 true singletons -#7412 false singletons -#clusters: 5481 -ZINC71602893 661 ZINC04765100 ZINC05104846 ZINC04769792 ZINC04769794 ZINC04769797 ZINC04769800 ZINC05191386 ZINC04786883 ZINC04786885 ZINC04786888 ZINC04786890 ZINC04787909 ZINC01765469 ZINC05275407 ZINC05275425 ZINC05276235 ZINC05276256 ZINC02575335 ZINC05046463 ZINC01730614 ZINC05442645 ZINC02003567 ZINC05184936 ZINC05742758 ZINC05211501 ZINC05211510 ZINC05225291 ZINC02026704 ZINC05309659 ZINC05309665 ZINC05309998 ZINC05310000 ZINC01736727 ZINC02032622 ZINC02034633 ZINC05191648 ZINC02037188 ZINC01687049 ZINC02039429 ZINC02039430 ZINC12407621 ZINC06020484 ZINC15222822 ZINC15880088 ZINC06036257 ZINC16951501 ZINC02164095 ZINC17013835 ZINC17020625 ZINC02164129 ZINC02164131 ZINC17835665 ZINC18716182 ZINC08602617 ZINC08602618 ZINC18716185 ZINC02164168 ZINC02166571 ZINC12405013 ZINC02508039 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--- a/chemfp_clustering/old/old.res Sun Nov 01 10:27:01 2015 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,5790 +0,0 @@ -#1432 true singletons -#1581 false singletons -#clusters: 4355 -ZINC71621761 1604 ZINC00002687 ZINC00025200 ZINC00025201 ZINC00033574 ZINC00033576 ZINC00050696 ZINC00051186 ZINC00093403 ZINC00093407 ZINC00103395 ZINC00128696 ZINC00135212 ZINC00140739 ZINC00140746 ZINC00153929 ZINC00154430 ZINC00154431 ZINC00154439 ZINC00154441 ZINC00157589 ZINC00158261 ZINC00158393 ZINC00158439 ZINC00159317 ZINC00160268 ZINC00160270 ZINC00201438 ZINC00201439 ZINC00201442 ZINC00332029 ZINC00332032 ZINC00332774 ZINC00336705 ZINC00388102 ZINC00388107 ZINC00388243 ZINC00388912 ZINC00389642 ZINC00389643 ZINC00393998 ZINC00394259 ZINC00394260 ZINC00394261 ZINC00394917 ZINC00407037 ZINC00409877 ZINC00409878 ZINC00500705 ZINC00586785 ZINC00896223 ZINC01055289 ZINC01057001 ZINC01075984 ZINC01075986 ZINC01075987 ZINC01075990 ZINC01233190 ZINC01235041 ZINC01235043 ZINC01235045 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--- a/chemfp_clustering/old/old.txt Sun Nov 01 10:27:01 2015 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,13577 +0,0 @@ -#6111 true singletons -#2168 false singletons -#clusters: 7463 -ZINC71602893 661 ZINC00158103 ZINC00162386 ZINC00388163 ZINC00393753 ZINC00393754 ZINC00393755 ZINC00393756 ZINC00394761 ZINC00394806 ZINC00394807 ZINC00394808 ZINC00399241 ZINC00404394 ZINC00404395 ZINC00404396 ZINC00406932 ZINC00406933 ZINC00502094 ZINC00507608 ZINC00967511 ZINC00967515 ZINC00967533 ZINC00968099 ZINC00968100 ZINC00968101 ZINC00968128 ZINC00968131 ZINC01057145 ZINC01057147 ZINC01081099 ZINC01081323 ZINC01271111 ZINC01295991 ZINC01297856 ZINC01319163 ZINC01319182 ZINC01420477 ZINC01436122 ZINC01436123 ZINC01436124 ZINC01436125 ZINC01481755 ZINC01482164 ZINC01529247 ZINC01529451 ZINC01529452 ZINC01532735 ZINC01532765 ZINC01555566 ZINC01561953 ZINC01561960 ZINC01562407 ZINC01571243 ZINC01571245 ZINC01571260 ZINC01571261 ZINC01571613 ZINC01574321 ZINC01577208 ZINC01577368 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--- a/chemfp_clustering/old/out.txt Sun Nov 01 10:27:01 2015 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,5 +0,0 @@ -#1 true singletons -#0 false singletons -#clusters: 1 -b 1 a -c 0
--- a/chemfp_clustering/old/u_new.txt Sun Nov 01 10:27:01 2015 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,10309 +0,0 @@ -#4830 true singletons -#7419 false singletons -#clusters: 5476 -ZINC71602893 661 ZINC04765100 ZINC05104846 ZINC04769792 ZINC04769794 ZINC04769797 ZINC04769800 ZINC05191386 ZINC04786883 ZINC04786885 ZINC04786888 ZINC04786890 ZINC04787909 ZINC01765469 ZINC05275407 ZINC05275425 ZINC05276235 ZINC05276256 ZINC02575335 ZINC05046463 ZINC01730614 ZINC05442645 ZINC02003567 ZINC05184936 ZINC05742758 ZINC05211501 ZINC05211510 ZINC05225291 ZINC02026704 ZINC05309659 ZINC05309665 ZINC05309998 ZINC05310000 ZINC01736727 ZINC02032622 ZINC02034633 ZINC05191648 ZINC02037188 ZINC01687049 ZINC02039429 ZINC02039430 ZINC12407621 ZINC06020484 ZINC15222822 ZINC15880088 ZINC06036257 ZINC16951501 ZINC02164095 ZINC17013835 ZINC17020625 ZINC02164129 ZINC02164131 ZINC17835665 ZINC18716182 ZINC08602617 ZINC08602618 ZINC18716185 ZINC02164168 ZINC02166571 ZINC12405013 ZINC02508039 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--- a/chemfp_clustering/old/u_old.txt Sun Nov 01 10:27:01 2015 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,10315 +0,0 @@ -#4831 true singletons -#7412 false singletons -#clusters: 5481 -ZINC71602893 661 ZINC04765100 ZINC05104846 ZINC04769792 ZINC04769794 ZINC04769797 ZINC04769800 ZINC05191386 ZINC04786883 ZINC04786885 ZINC04786888 ZINC04786890 ZINC04787909 ZINC01765469 ZINC05275407 ZINC05275425 ZINC05276235 ZINC05276256 ZINC02575335 ZINC05046463 ZINC01730614 ZINC05442645 ZINC02003567 ZINC05184936 ZINC05742758 ZINC05211501 ZINC05211510 ZINC05225291 ZINC02026704 ZINC05309659 ZINC05309665 ZINC05309998 ZINC05310000 ZINC01736727 ZINC02032622 ZINC02034633 ZINC05191648 ZINC02037188 ZINC01687049 ZINC02039429 ZINC02039430 ZINC12407621 ZINC06020484 ZINC15222822 ZINC15880088 ZINC06036257 ZINC16951501 ZINC02164095 ZINC17013835 ZINC17020625 ZINC02164129 ZINC02164131 ZINC17835665 ZINC18716182 ZINC08602617 ZINC08602618 ZINC18716185 ZINC02164168 ZINC02166571 ZINC12405013 ZINC02508039 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--- a/chemfp_clustering/test-data/Taylor-Butina_Clustering_on_data_q.txt Sun Nov 01 10:27:01 2015 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,4 +0,0 @@ -#0 true singletons -#0 false singletons -#clusters: 1 -55091849 12 6499094 6485578 55079807 3153534 55102353 55091466 55091416 6485577 55169009 55091752 55091467 55168823
--- a/chemfp_mol2fps/mol2fps.xml Sun Nov 01 10:27:01 2015 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,280 +0,0 @@ -<tool id="ctb_chemfp_mol2fps" name="Molecules to Fingerprints" version="0.2.0"> - <description>with different fingerprint types</description> - <parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="outfile"></parallelism> - <requirements> - <requirement type="package" version="1.1p1">chemfp</requirement> - <requirement type="package" version="2012_12_1">rdkit</requirement> - <requirement type="package" version="2.3.2">openbabel</requirement> - </requirements> - <command> -<![CDATA[ - #set $fptype = $fp_opts.fp_opts_selector - - #if $fptype in ['--FP2', '--FP3', '--FP4', '--MACCS']: - ## Open Babel fingerprints - ob2fps $fptype --in "${infile.ext}" "${infile}" -o "${outfile}" - #else: - ## RDKit fingerprints - rdkit2fps --in "${infile.ext}" "${infile}" -o "${outfile}" - #if $fp_opts.fp_opts_selector == "--RDK": - --RDK - --fpSize $fp_opts.fpSize - --minPath $fp_opts.minPath - --maxPath $fp_opts.maxPath - --nBitsPerHash $fp_opts.nBitsPerHash - $fp_opts.useHs - #elif $fp_opts.fp_opts_selector == "--torsions": - --torsions - --fpSize $fp_opts.fpSize - --targetSize $fp_opts.targetSize - #elif $fp_opts.fp_opts_selector == "--morgan": - --morgan - --fpSize $fp_opts.fpSize - --radius $fp_opts.radius - $fp_opts.useFeatures - $fp_opts.useChirality - $fp_opts.useBondTypes - #elif $fp_opts.fp_opts_selector == "--pairs": - --paris - --fpSize $fp_opts.fpSize - --minLength $fp_opts.minLength - --maxLength $fp_opts.maxLength - #elif $fp_opts.fp_opts_selector == "--maccs166": - --maccs166 - #elif $fp_opts.fp_opts_selector == "--substruct": - --substruct - #end if - #end if - --errors report 2>&1 -]]> - </command> - <inputs> - <param name="infile" type='data' format="sdf,smi,mol,mol2,cml,inchi" label="molecule file"/> - <conditional name="fp_opts"> - <param name="fp_opts_selector" type="select" label="Type of fingerprint"> - <option value='--FP2' selected="True">Open Babel FP2 fingerprints</option> - <option value='--FP3'>Open Babel FP3 fingerprints</option> - <option value='--FP4'>Open Babel FP4 fingerprints</option> - <option value='--MACCS'>Open Babel MACCS fingerprints</option> - <option value='--RDK'>RDKit topological fingerprint</option> - <option value='--torsions'>RDKit topological Torsion fingerprints</option> - <option value='--morgan'>RDKit Morgan fingerprints</option> - <option value='--pairs'>RDKit Atom Pair fingerprints</option> - <option value='--maccs166'>RDKit MACCS fingerprints</option> - <option value='--substruct'>RDKit substructure fingerprints</option> - </param> - <when value="--FP2" /> - <when value="--FP3" /> - <when value="--FP4" /> - <when value="--MACCS" /> - <when value="--RDK"> - <param name="fpSize" type="integer" value="2048" label="number of bits in the fingerprint" help=""> - <validator type="in_range" min="1" /> - </param> - <param name="minPath" type="integer" value="1" label="minimum number of bonds to include in the subgraph" help=""> - <validator type="in_range" min="1" /> - </param> - <param name="maxPath" type="integer" value="7" label="maximum number of bonds to include in the subgraph" help=""> - <validator type="in_range" min="1" /> - </param> - <param name="nBitsPerHash" type="integer" value="4" label="number of bits to set per path" help=""> - <validator type="in_range" min="1" /> - </param> - <param name="useHs" type="boolean" label="include information about the number of hydrogens on each atom" truevalue="--useHs 1" falsevalue="--useHs 0" checked="true" /> - </when> - <when value="--torsions"> - <param name="fpSize" type="integer" value="2048" label="number of bits in the fingerprint" help=""> - <validator type="in_range" min="1" /> - </param> - <param name="targetSize" type="integer" value="4" label="number of target bits in the fingerprint" help=""> - <validator type="in_range" min="1" /> - </param> - </when> - <when value="--morgan"> - <param name="fpSize" type="integer" value="2048" label="number of bits in the fingerprint" help=""> - <validator type="in_range" min="1" /> - </param> - <param name="radius" type="integer" value="2" label="radius for the Morgan algorithm" help=""> - <validator type="in_range" min="1" /> - </param> - <param name="useFeatures" type="boolean" label="include information about the number of hydrogens on each atom" truevalue="--useFeatures 1" falsevalue="--useFeatures 0" checked="false" /> - <param name="useChirality" type="boolean" label="include information about the number of hydrogens on each atom" truevalue="--useChirality 1" falsevalue="--useChirality 0" checked="false" /> - <param name="useBondTypes" type="boolean" label="include information about the number of hydrogens on each atom" truevalue="--useBondTypes 1" falsevalue="--useBondTypes 0" checked="true" /> - </when> - <when value="--pairs"> - <param name="fpSize" type="integer" value="2048" label="number of bits in the fingerprint" help=""> - <validator type="in_range" min="1" /> - </param> - <param name="minLength" type="integer" value="1" label="minimum bond count for a pair" help=""> - <validator type="in_range" min="1" /> - </param> - <param name="maxLength" type="integer" value="30" label="maximum bond count for a pair" help=""> - <validator type="in_range" min="1" /> - </param> - </when> - <when value="--maccs166" /> - <when value="--substruct" /> - </conditional> - - </inputs> - <outputs> - <data name="outfile" format="fps" /> - </outputs> - <tests> - <!-- FP2 --> - <test> - <param name="infile" value="CID_2244.sdf" ftype="sdf" /> - <param name="fp_opts.fp_opts_selector" value="--FP2" /> - <output name="outfile" file="CID_2244_FP2.fps" ftype="fps" /> - </test> - <test> - <param name="infile" value="CID_2244.smi" ftype="smi" /> - <param name="fp_opts.fp_opts_selector" value="--FP2" /> - <output name="outfile" file="CID_2244_FP2.fps" ftype="fps" /> - </test> - <!-- FP3 --> - <test> - <param name="infile" value="CID_2244.sdf" ftype="sdf" /> - <param name="fp_opts.fp_opts_selector" value="--FP3" /> - <output name="outfile" file="CID_2244_FP3.fps" ftype="fps" /> - </test> - <test> - <param name="infile" value="CID_2244.smi" ftype="smi" /> - <param name="fp_opts.fp_opts_selector" value="--FP3" /> - <output name="outfile" file="CID_2244_FP3.fps" ftype="fps" /> - </test> - <!-- FP4 --> - <test> - <param name="infile" value="CID_2244.sdf" ftype="sdf" /> - <param name="fp_opts.fp_opts_selector" value="--FP4" /> - <output name="outfile" file="CID_2244_FP4.fps" ftype="fps" /> - </test> - <test> - <param name="infile" value="CID_2244.smi" ftype="smi" /> - <param name="fp_opts.fp_opts_selector" value="--FP4" /> - <output name="outfile" file="CID_2244_FP4.fps" ftype="fps" /> - </test> - <!-- MACCS --> - <test> - <param name="infile" value="CID_2244.sdf" ftype="sdf" /> - <param name="fp_opts.fp_opts_selector" value="--MACCS" /> - <output name="outfile" file="CID_2244_MACCS.fps" ftype="fps" /> - </test> - <test> - <param name="infile" value="CID_2244.smi" ftype="smi" /> - <param name="fp_opts.fp_opts_selector" value="--MACCS" /> - <output name="outfile" file="CID_2244_MACCS.fps" ftype="fps" /> - </test> - </tests> - <help> -<![CDATA[ - -.. class:: infomark - -**What this tool does** - -This tool uses chemfp_ to calculate 10 different fingerprints of common file formats. Chemfp uses `Open Babel`_, OpenEye_ and RDKit_. - -For more information check the websites listed below:: - - - http://code.google.com/p/rdkit/wiki/FingerprintsInTheRDKit - - http://openbabel.org/wiki/Tutorial:Fingerprints - ------ - -.. class:: infomark - -**Input** - -FPS fingerprint file format - -* Example:: - - - SDF File - - 28434379 - -OEChem-02031205132D - - 37 39 0 0 0 0 0 0 0999 V2000 - 8.1648 -1.8842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0812 -0.2134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0812 -1.8229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5369 -2.0182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3919 0.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3704 0.9433 0.0000 C 0 0 0 0 - ...... - 1 15 1 0 0 0 0 - 1 35 1 0 0 0 0 - 2 5 1 0 0 0 0 - 2 11 1 0 0 0 0 - 2 12 1 0 0 0 0 - 3 12 2 0 0 0 0 - 3 13 1 0 0 0 0 - 4 18 1 0 0 0 0 - ...... - - >PUBCHEM_COMPOUND_CID< - 28434379 - - > <PUBCHEM_COMPOUND_CANONICALIZED> - 1 - - > <PUBCHEM_CACTVS_COMPLEXITY> - 280 - - > <PUBCHEM_CACTVS_HBOND_ACCEPTOR> - 2 - - > <PUBCHEM_CACTVS_HBOND_DONOR> - 2 - - > <PUBCHEM_CACTVS_ROTATABLE_BOND> - 2 - - > <PUBCHEM_CACTVS_SUBSKEYS> - AAADceBzIAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB8AAAHgAQCAAACCjhlwYx0LdMEgCgASZiZASCgC0hEqAJ2CA4dJiKeKLA2dGUJAhokALYyCcQAAAAAACAAAQAACAAAQAACAAAQAAAAAAAAA== - - > - - - type : FP2 - ------ - -.. class:: infomark - -**Output** - -* Example:: - - #FPS1 - #num_bits=1021 - #type=OpenBabel-FP2/1 - #software=OpenBabel/2.3.0 - #source=/tmp/dataset_409.dat.sdf - #date=2012-02-03T11:13:39 - c0000000000008c0000846000400000000000010800000000000004000000000100010000700802170000018000000c - 0010000000020600208008000008000000c000c02c00002000000c00000100000008001400c800001c0180000000300 - 10000000000080000000c0000060000c0000060810000010000000800102000000 28434379 - ------ - -.. class:: infomark - -**Cite** - -| `Open Babel`_ -| RDKit_ project -| chemfp_ project. -| -| N M O'Boyle, M Banck, C A James, C Morley, T Vandermeersch and G R Hutchison. `Open Babel: An open chemical toolbox.`_ - -.. _`Open Babel: An open chemical toolbox.`: http://www.jcheminf.com/content/3/1/33 -.. _OpenEye: http://www.eyesopen.com/ -.. _chemfp: http://chemfp.com/ -.. _RDKit: http://www.rdkit.org/ -.. _`Open Babel`: http://openbabel.org/ - - -]]> - </help> -</tool>
--- a/chemfp_mol2fps/test-data/CID_2244.can Sun Nov 01 10:27:01 2015 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,1 +0,0 @@ -CC(=O)Oc1ccccc1C(=O)O 2244
--- a/chemfp_mol2fps/test-data/CID_2244.inchi Sun Nov 01 10:27:01 2015 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,1 +0,0 @@ -InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
--- a/chemfp_mol2fps/test-data/CID_2244.sdf Sun Nov 01 10:27:01 2015 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,155 +0,0 @@ -2244 - -OEChem-05151212332D - - 21 21 0 0 0 0 0 0 0999 V2000 - 3.7320 -0.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3301 1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5981 1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 -1.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5981 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4641 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.5981 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3301 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4641 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3301 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4641 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8660 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0000 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.0611 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8671 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4641 -2.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8671 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3100 0.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4631 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6900 -0.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3301 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 5 1 0 0 0 0 - 1 12 1 0 0 0 0 - 2 11 1 0 0 0 0 - 2 21 1 0 0 0 0 - 3 11 2 0 0 0 0 - 4 12 2 0 0 0 0 - 5 6 1 0 0 0 0 - 5 7 2 0 0 0 0 - 6 8 2 0 0 0 0 - 6 11 1 0 0 0 0 - 7 9 1 0 0 0 0 - 7 14 1 0 0 0 0 - 8 10 1 0 0 0 0 - 8 15 1 0 0 0 0 - 9 10 2 0 0 0 0 - 9 16 1 0 0 0 0 - 10 17 1 0 0 0 0 - 12 13 1 0 0 0 0 - 13 18 1 0 0 0 0 - 13 19 1 0 0 0 0 - 13 20 1 0 0 0 0 -M END -> <PUBCHEM_COMPOUND_CID> -2244 - -> <PUBCHEM_COMPOUND_CANONICALIZED> -1 - -> <PUBCHEM_CACTVS_COMPLEXITY> -212 - -> <PUBCHEM_CACTVS_HBOND_ACCEPTOR> -4 - -> <PUBCHEM_CACTVS_HBOND_DONOR> -1 - -> <PUBCHEM_CACTVS_ROTATABLE_BOND> -3 - -> <PUBCHEM_CACTVS_SUBSKEYS> -AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyDoAABgCIAiDSCAACCAAkIAAIiAEGCMgMJzaENRqCe2Cl4BEIuYeIyCCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA== - -> <PUBCHEM_IUPAC_OPENEYE_NAME> -2-acetoxybenzoic acid - -> <PUBCHEM_IUPAC_CAS_NAME> -2-acetyloxybenzoic acid - -> <PUBCHEM_IUPAC_NAME> -2-acetyloxybenzoic acid - -> <PUBCHEM_IUPAC_SYSTEMATIC_NAME> -2-acetyloxybenzoic acid - -> <PUBCHEM_IUPAC_TRADITIONAL_NAME> -2-acetoxybenzoic acid - -> <PUBCHEM_IUPAC_INCHI> -InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) - -> <PUBCHEM_IUPAC_INCHIKEY> -BSYNRYMUTXBXSQ-UHFFFAOYSA-N - -> <PUBCHEM_XLOGP3> -1.2 - -> <PUBCHEM_EXACT_MASS> -180.042259 - -> <PUBCHEM_MOLECULAR_FORMULA> -C9H8O4 - -> <PUBCHEM_MOLECULAR_WEIGHT> -180.15742 - -> <PUBCHEM_OPENEYE_CAN_SMILES> -CC(=O)OC1=CC=CC=C1C(=O)O - -> <PUBCHEM_OPENEYE_ISO_SMILES> -CC(=O)OC1=CC=CC=C1C(=O)O - -> <PUBCHEM_CACTVS_TPSA> -63.6 - -> <PUBCHEM_MONOISOTOPIC_WEIGHT> -180.042259 - -> <PUBCHEM_TOTAL_CHARGE> -0 - -> <PUBCHEM_HEAVY_ATOM_COUNT> -13 - -> <PUBCHEM_ATOM_DEF_STEREO_COUNT> -0 - -> <PUBCHEM_ATOM_UDEF_STEREO_COUNT> -0 - -> <PUBCHEM_BOND_DEF_STEREO_COUNT> -0 - -> <PUBCHEM_BOND_UDEF_STEREO_COUNT> -0 - -> <PUBCHEM_ISOTOPIC_ATOM_COUNT> -0 - -> <PUBCHEM_COMPONENT_COUNT> -1 - -> <PUBCHEM_CACTVS_TAUTO_COUNT> -1 - -> <PUBCHEM_COORDINATE_TYPE> -1 -5 -255 - -> <PUBCHEM_BONDANNOTATIONS> -5 6 8 -5 7 8 -6 8 8 -7 9 8 -8 10 8 -9 10 8 - -$$$$ -
--- a/chemfp_mol2fps/test-data/CID_2244.smi Sun Nov 01 10:27:01 2015 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,1 +0,0 @@ -O(c1c(cccc1)C(=O)O)C(=O)C 2244
--- a/chemfp_mol2fps/test-data/CID_2244_FP2.fps Sun Nov 01 10:27:01 2015 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,7 +0,0 @@ -#FPS1 -#num_bits=1021 -#type=OpenBabel-FP2/1 -#software=OpenBabel/2.3.1 -#source=CID_2244.sdf -#date=2012-05-15T16:40:38 -00000010004000c00000020000030000010000000008000000000080000000000400400000000010200a020800000000000042000000000000800002000002000c200800010001010000000002808002208000400000000040080000000100000008000000000002004002000010000000020100080100200808000000000004 2244
--- a/chemfp_mol2fps/test-data/CID_2244_FP3.fps Sun Nov 01 10:27:01 2015 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,7 +0,0 @@ -#FPS1 -#num_bits=55 -#type=OpenBabel-FP3/1 -#software=OpenBabel/2.3.1 -#source=CID_2244.sdf -#date=2012-05-15T16:59:15 -0400000c50b007 2244
--- a/chemfp_mol2fps/test-data/CID_2244_FP4.fps Sun Nov 01 10:27:01 2015 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,7 +0,0 @@ -#FPS1 -#num_bits=307 -#type=OpenBabel-FP4/1 -#software=OpenBabel/2.3.1 -#source=CID_2244.sdf -#date=2012-05-15T16:59:22 -010000000000000000009800000000004001000000000000000000000000000000000240402801 2244
--- a/chemfp_mol2fps/test-data/CID_2244_maccs.fps Sun Nov 01 10:27:01 2015 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,7 +0,0 @@ -#FPS1 -#num_bits=166 -#type=OpenBabel-MACCS/2 -#software=OpenBabel/2.3.1 -#source=CID_2244.sdf -#date=2012-05-15T17:00:39 -0000000000000000000000010000016480cca2d21e 2244
--- a/chemfp_sdf2fps/sdf2fps.xml Sun Nov 01 10:27:01 2015 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,119 +0,0 @@ -<tool id="ctb_sdf2fps" name="SDF to Fingerprint" version="0.1.1"> - <description>extract fingerprints from sdf files metadata</description> - <parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="outfile"></parallelism> - <requirements> - <requirement type="package" version="1.1p1">chemfp</requirement> - <requirement type="package" version="2.3.2">openbabel</requirement> - </requirements> - <command> -<![CDATA[ - sdf2fps --pubchem "${infile}" > "${outfile}" -]]> - </command> - <inputs> - <param name="infile" type='data' format="sdf" label="SDF file with fingerprints as metadata"/> - </inputs> - <outputs> - <data name="outfile" format="fps"/> - </outputs> - <tests> - </tests> - <help> -<![CDATA[ - -.. class:: infomark - -**What this tool does** - -Read an input SD file, extract the fingerprints and store them in a FPS-file. - ------ - -.. class:: infomark - -**Input** - -`SD-Format`_ - -.. _`SD-Format`: http://en.wikipedia.org/wiki/Chemical_table_file - -* Example:: - - 28434379 - -OEChem-02031205132D - - 37 39 0 0 0 0 0 0 0999 V2000 - 8.1648 -1.8842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0812 -0.2134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0812 -1.8229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5369 -2.0182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3919 0.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3704 0.9433 0.0000 C 0 0 0 0 - ...... - 1 15 1 0 0 0 0 - 1 35 1 0 0 0 0 - 2 5 1 0 0 0 0 - 2 11 1 0 0 0 0 - 2 12 1 0 0 0 0 - 3 12 2 0 0 0 0 - 3 13 1 0 0 0 0 - 4 18 1 0 0 0 0 - ...... - - >PUBCHEM_COMPOUND_CID< - 28434379 - - > <PUBCHEM_COMPOUND_CANONICALIZED> - 1 - - > <PUBCHEM_CACTVS_COMPLEXITY> - 280 - - > <PUBCHEM_CACTVS_HBOND_ACCEPTOR> - 2 - - > <PUBCHEM_CACTVS_HBOND_DONOR> - 2 - - > <PUBCHEM_CACTVS_ROTATABLE_BOND> - 2 - - > <PUBCHEM_CACTVS_SUBSKEYS> - AAADceBzIAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB8AAAHgAQCAAACCjhlwYx0LdMEgCgASZiZASCgC0hEqAJ2CA4dJiKeKLA2dGUJAhokALYyCcQAAAAAACAAAQAACAAAQAACAAAQAAAAAAAAA== - - > - ------ - -.. class:: infomark - -**Output** - -* Example:: - - #FPS1 - #num_bits=881 - #type=CACTVS-E_SCREEN/1.0 extended=2 - #software=CACTVS/unknown - #source=/home/mohammed/galaxy-central/database/files/000/dataset_409.dat - #date=2012-02-03T10:44:12 - 07ce04000000000000000000000000000080060000000c0600 - 00000000001a800f0000780008100000101487e9608c0bed32 - 48000580644626204101b4844805901b041c2e19511e45039b - 8b2924101609401b13e4080000000000010020000004008000 - 0010000002000000000000 28434379 - ------ - -.. class:: infomark - -**Cite** - -chemfp_ project - -.. _chemfp: http://chemfp.com/ - - -]]> - </help> -</tool>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/mol2fps.xml Sat May 20 08:31:44 2017 -0400 @@ -0,0 +1,276 @@ +<tool id="ctb_chemfp_mol2fps" name="Molecules to Fingerprints" version="0.3.0"> + <description>with different fingerprint types</description> + <!--parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="10000" merge_outputs="outfile"></parallelism--> + <requirements> + <requirement type="package" version="1.1p1">chemfp</requirement> + <requirement type="package" version="2016.03.3">rdkit</requirement> + <requirement type="package" version="2.4.1">openbabel</requirement> + </requirements> + <command> +<![CDATA[ + #set $fptype = $fp_opts.fp_opts_selector + + #if $fptype in ['--FP2', '--FP3', '--FP4', '--MACCS']: + ## Open Babel fingerprints + ob2fps $fptype --in '${infile.ext}' '${infile}' -o '${outfile}' + #else: + ## RDKit fingerprints + rdkit2fps --in '${infile.ext}' '${infile}' -o '${outfile}' + #if $fp_opts.fp_opts_selector == "--RDK": + --RDK + --fpSize $fp_opts.fpSize + --minPath $fp_opts.minPath + --maxPath $fp_opts.maxPath + --nBitsPerHash $fp_opts.nBitsPerHash + $fp_opts.useHs + #elif $fp_opts.fp_opts_selector == "--torsions": + --torsions + --fpSize $fp_opts.fpSize + --targetSize $fp_opts.targetSize + #elif $fp_opts.fp_opts_selector == "--morgan": + --morgan + --fpSize $fp_opts.fpSize + --radius $fp_opts.radius + $fp_opts.useFeatures + $fp_opts.useChirality + $fp_opts.useBondTypes + #elif $fp_opts.fp_opts_selector == "--pairs": + --paris + --fpSize $fp_opts.fpSize + --minLength $fp_opts.minLength + --maxLength $fp_opts.maxLength + #elif $fp_opts.fp_opts_selector == "--maccs166": + --maccs166 + #elif $fp_opts.fp_opts_selector == "--substruct": + --substruct + #end if + #end if + --errors report 2>&1 +]]> + </command> + <inputs> + <param name="infile" type='data' format="sdf,smi,mol,mol2,cml,inchi" label="molecule file"/> + <conditional name="fp_opts"> + <param name="fp_opts_selector" type="select" label="Type of fingerprint"> + <option value='--FP2' selected="True">Open Babel FP2 fingerprints</option> + <option value='--FP3'>Open Babel FP3 fingerprints</option> + <option value='--FP4'>Open Babel FP4 fingerprints</option> + <option value='--MACCS'>Open Babel MACCS fingerprints</option> + <option value='--RDK'>RDKit topological fingerprint</option> + <option value='--torsions'>RDKit topological Torsion fingerprints</option> + <option value='--morgan'>RDKit Morgan fingerprints</option> + <option value='--pairs'>RDKit Atom Pair fingerprints</option> + <option value='--maccs166'>RDKit MACCS fingerprints</option> + <option value='--substruct'>RDKit substructure fingerprints</option> + </param> + <when value="--FP2" /> + <when value="--FP3" /> + <when value="--FP4" /> + <when value="--MACCS" /> + <when value="--RDK"> + <param name="fpSize" type="integer" value="2048" label="number of bits in the fingerprint" help=""> + <validator type="in_range" min="1" /> + </param> + <param name="minPath" type="integer" value="1" label="minimum number of bonds to include in the subgraph" help=""> + <validator type="in_range" min="1" /> + </param> + <param name="maxPath" type="integer" value="7" label="maximum number of bonds to include in the subgraph" help=""> + <validator type="in_range" min="1" /> + </param> + <param name="nBitsPerHash" type="integer" value="4" label="number of bits to set per path" help=""> + <validator type="in_range" min="1" /> + </param> + <param name="useHs" type="boolean" truevalue="--useHs 1" falsevalue="--useHs 0" checked="true" + label="include information about the number of hydrogens on each atom" /> + </when> + <when value="--torsions"> + <param name="fpSize" type="integer" value="2048" label="number of bits in the fingerprint" help=""> + <validator type="in_range" min="1" /> + </param> + <param name="targetSize" type="integer" value="4" label="number of target bits in the fingerprint" help=""> + <validator type="in_range" min="1" /> + </param> + </when> + <when value="--morgan"> + <param name="fpSize" type="integer" value="2048" label="number of bits in the fingerprint" help=""> + <validator type="in_range" min="1" /> + </param> + <param name="radius" type="integer" value="2" label="radius for the Morgan algorithm" help=""> + <validator type="in_range" min="1" /> + </param> + <param name="useFeatures" type="boolean" truevalue="--useFeatures 1" falsevalue="--useFeatures 0" checked="false" + label="include information about the number of hydrogens on each atom" /> + <param name="useChirality" type="boolean" truevalue="--useChirality 1" falsevalue="--useChirality 0" checked="false" + label="include information about the number of hydrogens on each atom" /> + <param name="useBondTypes" type="boolean" truevalue="--useBondTypes 1" falsevalue="--useBondTypes 0" checked="true" + label="include information about the number of hydrogens on each atom" /> + </when> + <when value="--pairs"> + <param name="fpSize" type="integer" value="2048" label="number of bits in the fingerprint" help=""> + <validator type="in_range" min="1" /> + </param> + <param name="minLength" type="integer" value="1" label="minimum bond count for a pair" help=""> + <validator type="in_range" min="1" /> + </param> + <param name="maxLength" type="integer" value="30" label="maximum bond count for a pair" help=""> + <validator type="in_range" min="1" /> + </param> + </when> + <when value="--maccs166" /> + <when value="--substruct" /> + </conditional> + + </inputs> + <outputs> + <data name="outfile" format="fps" /> + </outputs> + <tests> + <!-- FP2 --> + <test> + <param name="infile" value="CID_2244.sdf" ftype="sdf" /> + <param name="fp_opts.fp_opts_selector" value="--FP2" /> + <output name="outfile" file="CID_2244_FP2.fps" ftype="fps" lines_diff="4"/> + </test> + <test> + <param name="infile" value="CID_2244.smi" ftype="smi" /> + <param name="fp_opts.fp_opts_selector" value="--FP2" /> + <output name="outfile" file="CID_2244_FP2.fps" ftype="fps" lines_diff="4"/> + </test> + <!-- FP3 --> + <test> + <param name="infile" value="CID_2244.sdf" ftype="sdf" /> + <param name="fp_opts.fp_opts_selector" value="--FP3" /> + <output name="outfile" file="CID_2244_FP3.fps" ftype="fps" lines_diff="4"/> + </test> + <test> + <param name="infile" value="CID_2244.smi" ftype="smi" /> + <param name="fp_opts.fp_opts_selector" value="--FP3" /> + <output name="outfile" file="CID_2244_FP3.fps" ftype="fps" lines_diff="4"/> + </test> + <!-- FP4 --> + <test> + <param name="infile" value="CID_2244.sdf" ftype="sdf" /> + <param name="fp_opts.fp_opts_selector" value="--FP4" /> + <output name="outfile" file="CID_2244_FP4.fps" ftype="fps" lines_diff="4"/> + </test> + <test> + <param name="infile" value="CID_2244.smi" ftype="smi" /> + <param name="fp_opts.fp_opts_selector" value="--FP4" /> + <output name="outfile" file="CID_2244_FP4.fps" ftype="fps" lines_diff="4"/> + </test> + <!-- MACCS --> + <test> + <param name="infile" value="CID_2244.sdf" ftype="sdf" /> + <param name="fp_opts.fp_opts_selector" value="--MACCS" /> + <output name="outfile" file="CID_2244_MACCS.fps" ftype="fps" lines_diff="4"/> + </test> + <test> + <param name="infile" value="CID_2244.smi" ftype="smi" /> + <param name="fp_opts.fp_opts_selector" value="--MACCS" /> + <output name="outfile" file="CID_2244_MACCS.fps" ftype="fps" lines_diff="4"/> + </test> + </tests> + <help> +<![CDATA[ + +.. class:: infomark + +**What this tool does** + +This tool uses chemfp_ to calculate 10 different fingerprints of common file formats. Chemfp uses `Open Babel`_, OpenEye_ and RDKit_. + +For more information check the websites listed below:: + + - http://www.rdkit.org/docs/GettingStartedInPython.html#fingerprinting-and-molecular-similarity + - http://openbabel.org/wiki/Tutorial:Fingerprints + +----- + +.. class:: infomark + +**Input** + +FPS fingerprint file format + +* Example:: + + - SDF File + + 28434379 + -OEChem-02031205132D + + 37 39 0 0 0 0 0 0 0999 V2000 + 8.1648 -1.8842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0812 -0.2134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0812 -1.8229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5369 -2.0182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3919 0.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3704 0.9433 0.0000 C 0 0 0 0 + ...... + 1 15 1 0 0 0 0 + 1 35 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 11 1 0 0 0 0 + 2 12 1 0 0 0 0 + 3 12 2 0 0 0 0 + 3 13 1 0 0 0 0 + 4 18 1 0 0 0 0 + ...... + + >PUBCHEM_COMPOUND_CID< + 28434379 + + > <PUBCHEM_COMPOUND_CANONICALIZED> + 1 + + > <PUBCHEM_CACTVS_COMPLEXITY> + 280 + + > <PUBCHEM_CACTVS_HBOND_ACCEPTOR> + 2 + + > <PUBCHEM_CACTVS_HBOND_DONOR> + 2 + + > <PUBCHEM_CACTVS_ROTATABLE_BOND> + 2 + + > <PUBCHEM_CACTVS_SUBSKEYS> + AAADceBzIAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB8AAAHgAQCAAACCjhlwYx0LdMEgCgASZiZASCgC0hEqAJ2CA4dJiKeKLA2dGUJAhokALYyCcQAAAAAACAAAQAACAAAQAACAAAQAAAAAAAAA== + + > + + - type : FP2 + +----- + +.. class:: infomark + +**Output** + +* Example:: + + #FPS1 + #num_bits=1021 + #type=OpenBabel-FP2/1 + #software=OpenBabel/2.3.0 + #source=/tmp/dataset_409.dat.sdf + #date=2012-02-03T11:13:39 + c0000000000008c0000846000400000000000010800000000000004000000000100010000700802170000018000000c + 0010000000020600208008000008000000c000c02c00002000000c00000100000008001400c800001c0180000000300 + 10000000000080000000c0000060000c0000060810000010000000800102000000 28434379 + + +]]> + </help> + <citations> + <citation type="doi">10.1186/1758-2946-3-33</citation> + <citation type="doi">10.1186/1758-2946-5-S1-P36</citation> + <citation type="bibtex"> + @electronic{rdkit, + title = {RDKit: Open-source cheminformatics}, + url ={http://www.rdkit.org} + } + </citation> + </citations> +</tool>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/nxn_clustering.py Sat May 20 08:31:44 2017 -0400 @@ -0,0 +1,80 @@ +#!/usr/bin/env python +""" + Modified version of code examples from the chemfp project. + http://code.google.com/p/chem-fingerprints/ + Thanks to Andrew Dalke of Andrew Dalke Scientific! +""" +import matplotlib +matplotlib.use('Agg') +import argparse +import os +import chemfp +import scipy.cluster.hierarchy as hcluster +import pylab +import numpy + +def distance_matrix(arena, tanimoto_threshold = 0.0): + n = len(arena) + # Start off a similarity matrix with 1.0s along the diagonal + try: + similarities = numpy.identity(n, "d") + except: + raise Exception('Input dataset is to large!') + chemfp.set_num_threads( args.processors ) + + ## Compute the full similarity matrix. + # The implementation computes the upper-triangle then copies + # the upper-triangle into lower-triangle. It does not include + # terms for the diagonal. + results = chemfp.search.threshold_tanimoto_search_symmetric(arena, threshold=tanimoto_threshold) + + # Copy the results into the NumPy array. + for row_index, row in enumerate(results.iter_indices_and_scores()): + for target_index, target_score in row: + similarities[row_index, target_index] = target_score + + # Return the distance matrix using the similarity matrix + return 1.0 - similarities + + +if __name__ == "__main__": + parser = argparse.ArgumentParser(description="""NxN clustering for fps files. +For more details please see the chemfp documentation: +https://chemfp.readthedocs.org +""") + + parser.add_argument("-i", "--input", dest="input_path", + required=True, + help="Path to the input file.") + + parser.add_argument("-c", "--cluster", dest="cluster_image", + help="Path to the output cluster image.") + + parser.add_argument("-s", "--smatrix", dest="similarity_matrix", + help="Path to the similarity matrix output file.") + + parser.add_argument("-t", "--threshold", dest="tanimoto_threshold", + type=float, default=0.0, + help="Tanimoto threshold [0.0]") + + parser.add_argument("--oformat", default='png', help="Output format (png, svg)") + + parser.add_argument('-p', '--processors', type=int, + default=4) + + args = parser.parse_args() + + targets = chemfp.open( args.input_path, format='fps' ) + arena = chemfp.load_fingerprints( targets ) + distances = distance_matrix( arena, args.tanimoto_threshold ) + + if args.similarity_matrix: + distances.tofile( args.similarity_matrix ) + + if args.cluster_image: + linkage = hcluster.linkage( distances, method="single", metric="euclidean" ) + + hcluster.dendrogram(linkage, labels=arena.ids) + + pylab.savefig( args.cluster_image, format=args.oformat ) +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/nxn_clustering.xml Sat May 20 08:31:44 2017 -0400 @@ -0,0 +1,120 @@ +<tool id="ctb_chemfp_nxn_clustering" name="NxN Clustering" version="0.4"> + <description>of molecular fingerprints</description> + <requirements> + <requirement type="package" version="1.1p1">chemfp</requirement> + <requirement type="package" version="2">python</requirement> + <requirement type="package" version="2.0.2">matplotlib</requirement> + <requirement type="package" version="0.19.0">scipy</requirement> + <requirement type="package" version="2.4.1">openbabel</requirement> + </requirements> + <command detect_errors="exit_code"> +<![CDATA[ + python '$__tool_directory__/nxn_clustering.py' + -i '$infile' + -t $threshold + #if str($output_files) in ['both', 'image']: + --cluster '$image' + #end if + #if str($output_files) in ['both', 'matrix']: + --smatrix '$smilarity_matrix' + #end if + --oformat '$oformat' +]]> + </command> + <inputs> + <param name="infile" type="data" format="fps" label="Finperprint dataset" help="Dataset missing? See TIP below"/> + <param name='threshold' type='float' value='0.0' /> + <param name='oformat' type='select' format='text' label="Format of the resulting picture"> + <option value='png'>PNG</option> + <option value='svg'>SVG</option> + </param> + <param name='output_files' type='select' format='text' label="Output options"> + <option value='both'>NxN matrix and Image</option> + <option value='image'>Image</option> + <option value='matrix'>NxN Matrix</option> + </param> + + </inputs> + <outputs> + <data name="image" format="svg" label="${tool.name} on ${on_string} - Cluster Image"> + <filter>output_files == "both" or output_files == "image"</filter> + <change_format> + <when input="oformat" value="png" format="png"/> + </change_format> + </data> + <data name="smilarity_matrix" format="binary" label="${tool.name} on ${on_string} - Similarity Matrix"> + <filter>output_files == "both" or output_files == "matrix"</filter> + </data> + </outputs> + <tests> + <test> + <param name="infile" ftype="fps" value="targets.fps" /> + <param name='treshold' value='0.75' /> + <param name='oformat' value='svg' /> + <param name='output_files' value='image' /> + <output name="image" file='NxN_Clustering_on_q.svg' ftype="svg" compare="sim_size"/> + </test> + </tests> + <help> +<![CDATA[ + +.. class:: infomark + +**What this tool does** + +Generating hierarchical clusters and visualizing clusters with dendrograms. +For the clustering and the fingerprint handling the chemfp_ project is used. + +.. _chemfp: http://chemfp.com/ + +----- + +.. class:: warningmark + +**Hint** + +The plotting of the cluster image is sensible only with a small dataset. + +----- + +.. class:: infomark + +**Input** + +Molecular fingerprints in FPS format. Open Babel Fastsearch index is not supported. + +* Example:: + + - fingerprints in FPS format + + #FPS1 + #num_bits=881 + #type=CACTVS-E_SCREEN/1.0 extended=2 + #software=CACTVS/unknown + #source=/home/mohammed/galaxy-central/database/files/000/dataset_423.dat + #date=2012-02-09T13:20:37 + 07ce04000000000000000000000000000080060000000c000000000000001a800f0000780008100000701487e960cc0bed3248000580644626004101b4844805901b041c2e + 19511e45039b8b2926101609401b13e40800000000000100200000040080000010000002000000000000 55169009 + 07ce04000000000000000000000000000080060000000c000000000000001a800f0000780008100000701087e960cc0bed3248000580644626004101b4844805901b041c2e + 19111e45039b8b2926105609401313e40800000000000100200000040080000010000002000000000000 55079807 + ........ + + - Tanimoto threshold : 0.8 (between 0 and 1) + +----- + +.. class:: informark + +**Output** + +* Example:: + + .. image:: $PATH_TO_IMAGES/NxN_clustering.png + + +]]> + </help> + <citations> + <citation type="doi">10.1186/1758-2946-5-S1-P36</citation> + </citations> +</tool>
--- a/repository_dependencies.xml Sun Nov 01 10:27:01 2015 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,4 +0,0 @@ -<?xml version="1.0"?> -<repositories description="This requires the Molecule datatype definitions (e.g. SMILES, InChI, SD-format) and the python numpy package."> - <repository changeset_revision="85eca06eefc6" name="molecule_datatypes" owner="iuc" toolshed="https://toolshed.g2.bx.psu.edu" /> -</repositories>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/sdf2fps.xml Sat May 20 08:31:44 2017 -0400 @@ -0,0 +1,116 @@ +<tool id="ctb_sdf2fps" name="SDF to Fingerprint" version="0.2"> + <description>extract fingerprints from sdf files metadata</description> + <!--parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="outfile"></parallelism--> + <requirements> + <requirement type="package" version="1.1p1">chemfp</requirement> + <requirement type="package" version="2.4.1">openbabel</requirement> + </requirements> + <command> +<![CDATA[ + sdf2fps --pubchem '${infile}' > '${outfile}' +]]> + </command> + <inputs> + <param name="infile" type='data' format="sdf" label="SDF file with fingerprints as metadata"/> + </inputs> + <outputs> + <data name="outfile" format="fps"/> + </outputs> + <tests> + <test> + <param name="infile" ftype="sdf" value="CID_2244.sdf" /> + <output name="outfile" file='sdf2fps_result1.fps' ftype="fps" lines_diff="4" /> + </test> + </tests> + <help> +<![CDATA[ + +.. class:: infomark + +**What this tool does** + +Read an input SD file, extract the fingerprints and store them in a FPS-file. + +----- + +.. class:: infomark + +**Input** + +`SD-Format`_ + +.. _`SD-Format`: http://en.wikipedia.org/wiki/Chemical_table_file + +* Example:: + + 28434379 + -OEChem-02031205132D + + 37 39 0 0 0 0 0 0 0999 V2000 + 8.1648 -1.8842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0812 -0.2134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0812 -1.8229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5369 -2.0182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3919 0.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3704 0.9433 0.0000 C 0 0 0 0 + ...... + 1 15 1 0 0 0 0 + 1 35 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 11 1 0 0 0 0 + 2 12 1 0 0 0 0 + 3 12 2 0 0 0 0 + 3 13 1 0 0 0 0 + 4 18 1 0 0 0 0 + ...... + + >PUBCHEM_COMPOUND_CID< + 28434379 + + > <PUBCHEM_COMPOUND_CANONICALIZED> + 1 + + > <PUBCHEM_CACTVS_COMPLEXITY> + 280 + + > <PUBCHEM_CACTVS_HBOND_ACCEPTOR> + 2 + + > <PUBCHEM_CACTVS_HBOND_DONOR> + 2 + + > <PUBCHEM_CACTVS_ROTATABLE_BOND> + 2 + + > <PUBCHEM_CACTVS_SUBSKEYS> + AAADceBzIAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB8AAAHgAQCAAACCjhlwYx0LdMEgCgASZiZASCgC0hEqAJ2CA4dJiKeKLA2dGUJAhokALYyCcQAAAAAACAAAQAACAAAQAACAAAQAAAAAAAAA== + + > + +----- + +.. class:: infomark + +**Output** + +* Example:: + + #FPS1 + #num_bits=881 + #type=CACTVS-E_SCREEN/1.0 extended=2 + #software=CACTVS/unknown + #source=/home/mohammed/galaxy-central/database/files/000/dataset_409.dat + #date=2012-02-03T10:44:12 + 07ce04000000000000000000000000000080060000000c0600 + 00000000001a800f0000780008100000101487e9608c0bed32 + 48000580644626204101b4844805901b041c2e19511e45039b + 8b2924101609401b13e4080000000000010020000004008000 + 0010000002000000000000 28434379 + + +]]> + </help> + <citations> + <citation type="doi">10.1186/1758-2946-5-S1-P36</citation> + </citations> +</tool>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/CID_2244.can Sat May 20 08:31:44 2017 -0400 @@ -0,0 +1,1 @@ +CC(=O)Oc1ccccc1C(=O)O 2244
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/CID_2244.inchi Sat May 20 08:31:44 2017 -0400 @@ -0,0 +1,1 @@ +InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/CID_2244.sdf Sat May 20 08:31:44 2017 -0400 @@ -0,0 +1,154 @@ +2244 + -OEChem-05151212332D + + 21 21 0 0 0 0 0 0 0999 V2000 + 3.7320 -0.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3301 1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5981 1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8660 -1.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5981 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4641 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5981 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3301 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4641 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3301 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4641 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8660 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0000 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0611 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8671 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4641 -2.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8671 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3100 0.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4631 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6900 -0.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3301 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 0 0 0 0 + 1 12 1 0 0 0 0 + 2 11 1 0 0 0 0 + 2 21 1 0 0 0 0 + 3 11 2 0 0 0 0 + 4 12 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 2 0 0 0 0 + 6 8 2 0 0 0 0 + 6 11 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 14 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 15 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 16 1 0 0 0 0 + 10 17 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 18 1 0 0 0 0 + 13 19 1 0 0 0 0 + 13 20 1 0 0 0 0 +M END +> <PUBCHEM_COMPOUND_CID> +2244 + +> <PUBCHEM_COMPOUND_CANONICALIZED> +1 + +> <PUBCHEM_CACTVS_COMPLEXITY> +212 + +> <PUBCHEM_CACTVS_HBOND_ACCEPTOR> +4 + +> <PUBCHEM_CACTVS_HBOND_DONOR> +1 + +> <PUBCHEM_CACTVS_ROTATABLE_BOND> +3 + +> <PUBCHEM_CACTVS_SUBSKEYS> +AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyDoAABgCIAiDSCAACCAAkIAAIiAEGCMgMJzaENRqCe2Cl4BEIuYeIyCCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA== + +> <PUBCHEM_IUPAC_OPENEYE_NAME> +2-acetoxybenzoic acid + +> <PUBCHEM_IUPAC_CAS_NAME> +2-acetyloxybenzoic acid + +> <PUBCHEM_IUPAC_NAME> +2-acetyloxybenzoic acid + +> <PUBCHEM_IUPAC_SYSTEMATIC_NAME> +2-acetyloxybenzoic acid + +> <PUBCHEM_IUPAC_TRADITIONAL_NAME> +2-acetoxybenzoic acid + +> <PUBCHEM_IUPAC_INCHI> +InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) + +> <PUBCHEM_IUPAC_INCHIKEY> +BSYNRYMUTXBXSQ-UHFFFAOYSA-N + +> <PUBCHEM_XLOGP3> +1.2 + +> <PUBCHEM_EXACT_MASS> +180.042259 + +> <PUBCHEM_MOLECULAR_FORMULA> +C9H8O4 + +> <PUBCHEM_MOLECULAR_WEIGHT> +180.15742 + +> <PUBCHEM_OPENEYE_CAN_SMILES> +CC(=O)OC1=CC=CC=C1C(=O)O + +> <PUBCHEM_OPENEYE_ISO_SMILES> +CC(=O)OC1=CC=CC=C1C(=O)O + +> <PUBCHEM_CACTVS_TPSA> +63.6 + +> <PUBCHEM_MONOISOTOPIC_WEIGHT> +180.042259 + +> <PUBCHEM_TOTAL_CHARGE> +0 + +> <PUBCHEM_HEAVY_ATOM_COUNT> +13 + +> <PUBCHEM_ATOM_DEF_STEREO_COUNT> +0 + +> <PUBCHEM_ATOM_UDEF_STEREO_COUNT> +0 + +> <PUBCHEM_BOND_DEF_STEREO_COUNT> +0 + +> <PUBCHEM_BOND_UDEF_STEREO_COUNT> +0 + +> <PUBCHEM_ISOTOPIC_ATOM_COUNT> +0 + +> <PUBCHEM_COMPONENT_COUNT> +1 + +> <PUBCHEM_CACTVS_TAUTO_COUNT> +1 + +> <PUBCHEM_COORDINATE_TYPE> +1 +5 +255 + +> <PUBCHEM_BONDANNOTATIONS> +5 6 8 +5 7 8 +6 8 8 +7 9 8 +8 10 8 +9 10 8 + +$$$$
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/CID_2244.smi Sat May 20 08:31:44 2017 -0400 @@ -0,0 +1,1 @@ +O(c1c(cccc1)C(=O)O)C(=O)C 2244
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/CID_2244_FP2.fps Sat May 20 08:31:44 2017 -0400 @@ -0,0 +1,7 @@ +#FPS1 +#num_bits=1021 +#type=OpenBabel-FP2/1 +#software=OpenBabel/2.4.1 +#source=/tmp/tmptaAke4/files/000/dataset_3.dat +#date=2017-05-19T13:52:59 +00000010004000c00000020000030000010000000008000000000080000000000400400000000010200a020800000000000042000000000000800002000002000c200800010001010000000002808002208000400000000040080000000100000008000000000002004002000010000000020100080100200808000000000004 2244
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/CID_2244_FP3.fps Sat May 20 08:31:44 2017 -0400 @@ -0,0 +1,7 @@ +#FPS1 +#num_bits=1021 +#type=OpenBabel-FP2/1 +#software=OpenBabel/2.4.1 +#source=/tmp/tmptaAke4/files/000/dataset_7.dat +#date=2017-05-19T13:53:45 +00000010004000c00000020000030000010000000008000000000080000000000400400000000010200a020800000000000042000000000000800002000002000c200800010001010000000002808002208000400000000040080000000100000008000000000002004002000010000000020100080100200808000000000004 2244
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/CID_2244_FP4.fps Sat May 20 08:31:44 2017 -0400 @@ -0,0 +1,7 @@ +#FPS1 +#num_bits=1021 +#type=OpenBabel-FP2/1 +#software=OpenBabel/2.4.1 +#source=/tmp/tmptaAke4/files/000/dataset_11.dat +#date=2017-05-19T13:54:39 +00000010004000c00000020000030000010000000008000000000080000000000400400000000010200a020800000000000042000000000000800002000002000c200800010001010000000002808002208000400000000040080000000100000008000000000002004002000010000000020100080100200808000000000004 2244
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/CID_2244_MACCS.fps Sat May 20 08:31:44 2017 -0400 @@ -0,0 +1,7 @@ +#FPS1 +#num_bits=1021 +#type=OpenBabel-FP2/1 +#software=OpenBabel/2.4.1 +#source=/tmp/tmptaAke4/files/000/dataset_15.dat +#date=2017-05-19T13:55:30 +00000010004000c00000020000030000010000000008000000000080000000000400400000000010200a020800000000000042000000000000800002000002000c200800010001010000000002808002208000400000000040080000000100000008000000000002004002000010000000020100080100200808000000000004 2244
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/CID_2244_maccs.fps Sat May 20 08:31:44 2017 -0400 @@ -0,0 +1,7 @@ +#FPS1 +#num_bits=166 +#type=OpenBabel-MACCS/2 +#software=OpenBabel/2.3.1 +#source=CID_2244.sdf +#date=2012-05-15T17:00:39 +0000000000000000000000010000016480cca2d21e 2244
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