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changeset 11:92c7cdc243e8 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/chemfp commit 70d32dc05d264ffbe03b0c62e54acd5e904c9b7e-dirty"
author bgruening
date Wed, 24 Jun 2020 13:12:05 -0400
parents 73de2fe4bf92
children 3b14765c22ee
files 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
diffstat 9 files changed, 14 insertions(+), 19 deletions(-) [+]
line wrap: on
line diff
--- 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[
--- 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[
--- 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[
--- 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[
--- 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
@@ -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
--- 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
@@ -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
--- 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
@@ -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
--- 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
@@ -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
--- 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
@@ -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