| Previous changeset 10:73de2fe4bf92 (2019-10-18) Next changeset 12:3b14765c22ee (2021-09-25) |
|
Commit message:
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/chemfp commit 70d32dc05d264ffbe03b0c62e54acd5e904c9b7e-dirty" |
|
modified:
butina_clustering.xml mol2fps.xml nxn_clustering.xml sdf2fps.xml 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_torsions.fps |
| b |
| diff -r 73de2fe4bf92 -r 92c7cdc243e8 butina_clustering.xml --- a/butina_clustering.xml Fri Oct 18 04:57:52 2019 -0400 +++ b/butina_clustering.xml Wed Jun 24 13:12:05 2020 -0400 |
| [ |
| @@ -1,8 +1,7 @@ -<tool id="ctb_chemfp_butina_clustering" name="Taylor-Butina clustering" version="1.5"> +<tool id="ctb_chemfp_butina_clustering" name="Taylor-Butina clustering" version="1.6"> <description>of molecular fingerprints</description> <requirements> - <requirement type="package" version="1.5">chemfp</requirement> - <requirement type="package" version="2.4.1">openbabel</requirement> + <requirement type="package" version="1.6">chemfp</requirement> </requirements> <command detect_errors="exit_code"> <![CDATA[ |
| b |
| diff -r 73de2fe4bf92 -r 92c7cdc243e8 mol2fps.xml --- a/mol2fps.xml Fri Oct 18 04:57:52 2019 -0400 +++ b/mol2fps.xml Wed Jun 24 13:12:05 2020 -0400 |
| [ |
| @@ -1,10 +1,8 @@ -<tool id="ctb_chemfp_mol2fps" name="Molecule to fingerprint" version="1.5"> +<tool id="ctb_chemfp_mol2fps" name="Molecule to fingerprint" version="1.6"> <description>conversion to several different fingerprint formats</description> <!--parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="10000" merge_outputs="outfile"></parallelism--> <requirements> - <requirement type="package" version="1.5">chemfp</requirement> - <requirement type="package" version="2018.09.3">rdkit</requirement> - <requirement type="package" version="2.4.1">openbabel</requirement> + <requirement type="package" version="1.6">chemfp</requirement> </requirements> <command> <![CDATA[ |
| b |
| diff -r 73de2fe4bf92 -r 92c7cdc243e8 nxn_clustering.xml --- a/nxn_clustering.xml Fri Oct 18 04:57:52 2019 -0400 +++ b/nxn_clustering.xml Wed Jun 24 13:12:05 2020 -0400 |
| [ |
| @@ -1,10 +1,9 @@ -<tool id="ctb_chemfp_nxn_clustering" name="NxN clustering" version="1.5.1"> +<tool id="ctb_chemfp_nxn_clustering" name="NxN clustering" version="1.6"> <description>of molecular fingerprints</description> <requirements> - <requirement type="package" version="1.5">chemfp</requirement> - <requirement type="package" version="2.2.3">matplotlib</requirement> + <requirement type="package" version="1.6">chemfp</requirement> + <requirement type="package" version="2.2.5">matplotlib</requirement> <requirement type="package" version="1.2.1">scipy</requirement> - <requirement type="package" version="2.4.1">openbabel</requirement> </requirements> <command detect_errors="exit_code"> <![CDATA[ |
| b |
| diff -r 73de2fe4bf92 -r 92c7cdc243e8 sdf2fps.xml --- a/sdf2fps.xml Fri Oct 18 04:57:52 2019 -0400 +++ b/sdf2fps.xml Wed Jun 24 13:12:05 2020 -0400 |
| [ |
| @@ -1,9 +1,8 @@ -<tool id="ctb_sdf2fps" name="SDF to Fingerprint" version="1.5"> +<tool id="ctb_sdf2fps" name="SDF to Fingerprint" version="1.6"> <description>- extract fingerprints from sdf file 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="1.5">chemfp</requirement> - <requirement type="package" version="2.4.1">openbabel</requirement> + <requirement type="package" version="1.6">chemfp</requirement> </requirements> <command> <![CDATA[ |
| b |
| diff -r 73de2fe4bf92 -r 92c7cdc243e8 test-data/CID_2244_FP2.fps --- a/test-data/CID_2244_FP2.fps Fri Oct 18 04:57:52 2019 -0400 +++ b/test-data/CID_2244_FP2.fps Wed Jun 24 13:12:05 2020 -0400 |
| b |
| @@ -1,7 +1,7 @@ #FPS1 #num_bits=1021 #type=OpenBabel-FP2/1 -#software=OpenBabel/2.4.1 chemfp/1.5 +#software=OpenBabel/3.0.0 chemfp/1.6 #source=CID_2244.sdf #date=2019-05-03T12:39:13 00000010004000c00000020000030000010000000008000000000080000000000400400000000010200a020800000000000042000000000000800002000002000c200800010001010000000002808002208000400000000040080000000100000008000000000002004002000010000000020100080100200808000000000004 2244 |
| b |
| diff -r 73de2fe4bf92 -r 92c7cdc243e8 test-data/CID_2244_FP3.fps --- a/test-data/CID_2244_FP3.fps Fri Oct 18 04:57:52 2019 -0400 +++ b/test-data/CID_2244_FP3.fps Wed Jun 24 13:12:05 2020 -0400 |
| b |
| @@ -1,7 +1,7 @@ #FPS1 #num_bits=55 #type=OpenBabel-FP3/1 -#software=OpenBabel/2.4.1 chemfp/1.5 +#software=OpenBabel/3.0.0 chemfp/1.6 #source=CID_2244.sdf #date=2019-05-03T12:39:21 0400000c50b007 2244 |
| b |
| diff -r 73de2fe4bf92 -r 92c7cdc243e8 test-data/CID_2244_FP4.fps --- a/test-data/CID_2244_FP4.fps Fri Oct 18 04:57:52 2019 -0400 +++ b/test-data/CID_2244_FP4.fps Wed Jun 24 13:12:05 2020 -0400 |
| b |
| @@ -1,7 +1,7 @@ #FPS1 #num_bits=307 #type=OpenBabel-FP4/1 -#software=OpenBabel/2.4.1 chemfp/1.5 +#software=OpenBabel/3.0.0 chemfp/1.6 #source=CID_2244.sdf #date=2019-05-03T12:39:27 010000000000000000009800000000004001000000000000000000000000000000000240402801 2244 |
| b |
| diff -r 73de2fe4bf92 -r 92c7cdc243e8 test-data/CID_2244_MACCS.fps --- a/test-data/CID_2244_MACCS.fps Fri Oct 18 04:57:52 2019 -0400 +++ b/test-data/CID_2244_MACCS.fps Wed Jun 24 13:12:05 2020 -0400 |
| b |
| @@ -1,7 +1,7 @@ #FPS1 #num_bits=166 #type=OpenBabel-MACCS/2 -#software=OpenBabel/2.4.1 chemfp/1.5 +#software=OpenBabel/3.0.0 chemfp/1.6 #source=CID_2244.sdf #date=2019-05-03T12:39:49 0000000000000000000000010000016480cca2d21e 2244 |
| b |
| diff -r 73de2fe4bf92 -r 92c7cdc243e8 test-data/CID_2244_torsions.fps --- a/test-data/CID_2244_torsions.fps Fri Oct 18 04:57:52 2019 -0400 +++ b/test-data/CID_2244_torsions.fps Wed Jun 24 13:12:05 2020 -0400 |
| b |
| @@ -1,7 +1,7 @@ #FPS1 #num_bits=2048 #type=RDKit-Torsion/2 fpSize=2048 targetSize=4 -#software=RDKit/2018.09.3 chemfp/1.5 +#software=RDKit/2018.09.3 chemfp/1.6 #source=test-data/CID_2244.smi #date=2019-04-25T15:11:02 00100010000003000000000000000000000000000000000000000000000000000000000000000000000000000000000300000001000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000000000000000000000000000000000000000100000000000000000000001000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100000010000001000000000000110000000000000000000000000000000000001001000000000000000000001000000000000000000000 2244 |