| Previous changeset 11:c4abd2c7d5f6 (2020-04-09) Next changeset 13:bd678d7db2ae (2020-10-19) |
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Commit message:
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0" |
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modified:
change_title_to_metadata_value.py cheminfolib.py distance_finder.py macros.xml multi_obgrep.py ob_addh.py ob_filter.py ob_genProp.py ob_remIons.py ob_spectrophore_search.py remove_protonation_state.py subsearch.py subsearch.xml test-data/ob_convert_on_CID2244.cml test-data/ob_convert_on_CID2244.pdb test-data/ob_depiction_svg_on_8_mol.svg test-data/ob_prepare_ligands1.pdbqt test-data/ob_prepare_ligands2.pdbqt test-data/split1.pdbqt test-data/split2.pdbqt |
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| diff -r c4abd2c7d5f6 -r 171c94786a56 change_title_to_metadata_value.py --- a/change_title_to_metadata_value.py Thu Apr 09 09:59:40 2020 -0400 +++ b/change_title_to_metadata_value.py Tue Jul 28 08:32:24 2020 -0400 |
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| @@ -9,13 +9,13 @@ import os import sys import argparse -import openbabel -openbabel.obErrorLog.StopLogging() -import pybel import random import string +from openbabel import openbabel, pybel +openbabel.obErrorLog.StopLogging() + def main(): parser = argparse.ArgumentParser( description="Change the title from a molecule file to metadata \ |
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| diff -r c4abd2c7d5f6 -r 171c94786a56 cheminfolib.py --- a/cheminfolib.py Thu Apr 09 09:59:40 2020 -0400 +++ b/cheminfolib.py Tue Jul 28 08:32:24 2020 -0400 |
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| @@ -13,8 +13,8 @@ print('psycopg2 is not available. It is currently used in the pgchem wrappers, that are not shipped with default CTB') try: - import pybel - import openbabel + from openbabel import openbabel, pybel + openbabel.obErrorLog.StopLogging() except: print('OpenBabel could not be found. A few functions are not available without OpenBabel.') |
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| diff -r c4abd2c7d5f6 -r 171c94786a56 distance_finder.py --- a/distance_finder.py Thu Apr 09 09:59:40 2020 -0400 +++ b/distance_finder.py Tue Jul 28 08:32:24 2020 -0400 |
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| @@ -12,10 +12,10 @@ # there would be properties for distance1, distance2 and distance3. import argparse, os, sys, math + from openbabel import pybel - def log(*args, **kwargs): """Log output to STDERR """ |
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| diff -r c4abd2c7d5f6 -r 171c94786a56 macros.xml --- a/macros.xml Thu Apr 09 09:59:40 2020 -0400 +++ b/macros.xml Tue Jul 28 08:32:24 2020 -0400 |
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| @@ -1,9 +1,9 @@ <macros> - <token name="@VERSION@">2.4.2.2</token> + <token name="@TOOL_VERSION@">3.1.1</token> <xml name="requirements"> <requirements> - <requirement type="package" version="2.4.1">openbabel</requirement> + <requirement type="package" version="@TOOL_VERSION@">openbabel</requirement> <requirement type="package" version="3">python</requirement> <yield /> </requirements> |
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| diff -r c4abd2c7d5f6 -r 171c94786a56 multi_obgrep.py --- a/multi_obgrep.py Thu Apr 09 09:59:40 2020 -0400 +++ b/multi_obgrep.py Tue Jul 28 08:32:24 2020 -0400 |
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| @@ -6,15 +6,14 @@ """ import sys, os import argparse -import openbabel -openbabel.obErrorLog.StopLogging() -import pybel import multiprocessing import tempfile import subprocess import shutil import shlex +from openbabel import openbabel, pybel +openbabel.obErrorLog.StopLogging() def parse_command_line(): parser = argparse.ArgumentParser() parser.add_argument('-i', '--infile', required=True, help='Molecule file.') |
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| diff -r c4abd2c7d5f6 -r 171c94786a56 ob_addh.py --- a/ob_addh.py Thu Apr 09 09:59:40 2020 -0400 +++ b/ob_addh.py Tue Jul 28 08:32:24 2020 -0400 |
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| @@ -5,9 +5,9 @@ """ import sys, os import argparse -import openbabel + +from openbabel import openbabel, pybel openbabel.obErrorLog.StopLogging() -import pybel def parse_command_line(argv): parser = argparse.ArgumentParser() |
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| diff -r c4abd2c7d5f6 -r 171c94786a56 ob_filter.py --- a/ob_filter.py Thu Apr 09 09:59:40 2020 -0400 +++ b/ob_filter.py Tue Jul 28 08:32:24 2020 -0400 |
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| @@ -10,9 +10,9 @@ import argparse import cheminfolib import json -import pybel import shlex, subprocess +from openbabel import pybel cheminfolib.pybel_stop_logging() def parse_command_line(): |
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| diff -r c4abd2c7d5f6 -r 171c94786a56 ob_genProp.py --- a/ob_genProp.py Thu Apr 09 09:59:40 2020 -0400 +++ b/ob_genProp.py Tue Jul 28 08:32:24 2020 -0400 |
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| @@ -8,9 +8,9 @@ import argparse import openbabel openbabel.obErrorLog.StopLogging() -import pybel import cheminfolib +from openbabel import pybel def parse_command_line(argv): parser = argparse.ArgumentParser() |
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| diff -r c4abd2c7d5f6 -r 171c94786a56 ob_remIons.py --- a/ob_remIons.py Thu Apr 09 09:59:40 2020 -0400 +++ b/ob_remIons.py Tue Jul 28 08:32:24 2020 -0400 |
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| @@ -6,9 +6,9 @@ """ import sys, os import argparse -import openbabel + +from openbabel import openbabel, pybel openbabel.obErrorLog.StopLogging() -import pybel def parse_command_line(): parser = argparse.ArgumentParser() |
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| diff -r c4abd2c7d5f6 -r 171c94786a56 ob_spectrophore_search.py --- a/ob_spectrophore_search.py Thu Apr 09 09:59:40 2020 -0400 +++ b/ob_spectrophore_search.py Tue Jul 28 08:32:24 2020 -0400 |
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| @@ -6,12 +6,11 @@ """ import sys, os import argparse -import openbabel -openbabel.obErrorLog.StopLogging() -import pybel import math import numpy as np +from openbabel import openbabel, pybel +openbabel.obErrorLog.StopLogging() #TODO get rid of eval() global spectrophore |
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| diff -r c4abd2c7d5f6 -r 171c94786a56 remove_protonation_state.py --- a/remove_protonation_state.py Thu Apr 09 09:59:40 2020 -0400 +++ b/remove_protonation_state.py Tue Jul 28 08:32:24 2020 -0400 |
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| @@ -6,9 +6,9 @@ """ import sys, os import argparse -import openbabel + +from openbabel import openbabel, pybel openbabel.obErrorLog.StopLogging() -import pybel def parse_command_line(): parser = argparse.ArgumentParser() |
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| diff -r c4abd2c7d5f6 -r 171c94786a56 subsearch.py --- a/subsearch.py Thu Apr 09 09:59:40 2020 -0400 +++ b/subsearch.py Tue Jul 28 08:32:24 2020 -0400 |
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| @@ -6,14 +6,14 @@ """ import sys, os import argparse -import openbabel -openbabel.obErrorLog.StopLogging() -import pybel import multiprocessing import tempfile import subprocess import shutil +from openbabel import openbabel, pybel +openbabel.obErrorLog.StopLogging() + def parse_command_line(): parser = argparse.ArgumentParser() parser.add_argument('-i', '--infile', required=True, help='Molecule file.') |
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| diff -r c4abd2c7d5f6 -r 171c94786a56 subsearch.xml --- a/subsearch.xml Thu Apr 09 09:59:40 2020 -0400 +++ b/subsearch.xml Tue Jul 28 08:32:24 2020 -0400 |
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| @@ -1,7 +1,8 @@ -<tool id="openbabel_subsearch" name="Substructure Search" version="@VERSION@.0"> +<tool id="openbabel_subsearch" name="Substructure Search" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@"> <description>of fingerprint data sets</description> <macros> <import>macros.xml</import> + <token name="@GALAXY_VERSION@">0</token> </macros> <expand macro="requirements"/> <command detect_errors="aggressive"> |
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| diff -r c4abd2c7d5f6 -r 171c94786a56 test-data/ob_convert_on_CID2244.cml --- a/test-data/ob_convert_on_CID2244.cml Thu Apr 09 09:59:40 2020 -0400 +++ b/test-data/ob_convert_on_CID2244.cml Tue Jul 28 08:32:24 2020 -0400 |
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| @@ -1,27 +1,27 @@ <?xml version="1.0"?> <molecule id="id2244" xmlns="http://www.xml-cml.org/schema"> <atomArray> - <atom id="a1" elementType="O" x2="3.732000" y2="-0.060000"/> - <atom id="a2" elementType="O" x2="6.330100" y2="1.440000"/> - <atom id="a3" elementType="O" x2="4.598100" y2="1.440000"/> - <atom id="a4" elementType="O" x2="2.866000" y2="-1.560000"/> - <atom id="a5" elementType="C" x2="4.598100" y2="-0.560000"/> - <atom id="a6" elementType="C" x2="5.464100" y2="-0.060000"/> - <atom id="a7" elementType="C" x2="4.598100" y2="-1.560000"/> - <atom id="a8" elementType="C" x2="6.330100" y2="-0.560000"/> - <atom id="a9" elementType="C" x2="5.464100" y2="-2.060000"/> - <atom id="a10" elementType="C" x2="6.330100" y2="-1.560000"/> - <atom id="a11" elementType="C" x2="5.464100" y2="0.940000"/> - <atom id="a12" elementType="C" x2="2.866000" y2="-0.560000"/> - <atom id="a13" elementType="C" x2="2.000000" y2="-0.060000"/> - <atom id="a14" elementType="H" x2="4.061100" y2="-1.870000"/> - <atom id="a15" elementType="H" x2="6.867100" y2="-0.250000"/> - <atom id="a16" elementType="H" x2="5.464100" y2="-2.680000"/> - <atom id="a17" elementType="H" x2="6.867100" y2="-1.870000"/> - <atom id="a18" elementType="H" x2="2.310000" y2="0.476900"/> - <atom id="a19" elementType="H" x2="1.463100" y2="0.250000"/> - <atom id="a20" elementType="H" x2="1.690000" y2="-0.596900"/> - <atom id="a21" elementType="H" x2="6.330100" y2="2.060000"/> + <atom id="a1" elementType="O" hydrogenCount="0" x2="3.732000" y2="-0.060000"/> + <atom id="a2" elementType="O" hydrogenCount="1" x2="6.330100" y2="1.440000"/> + <atom id="a3" elementType="O" hydrogenCount="0" x2="4.598100" y2="1.440000"/> + <atom id="a4" elementType="O" hydrogenCount="0" x2="2.866000" y2="-1.560000"/> + <atom id="a5" elementType="C" hydrogenCount="0" x2="4.598100" y2="-0.560000"/> + <atom id="a6" elementType="C" hydrogenCount="0" x2="5.464100" y2="-0.060000"/> + <atom id="a7" elementType="C" hydrogenCount="1" x2="4.598100" y2="-1.560000"/> + <atom id="a8" elementType="C" hydrogenCount="1" x2="6.330100" y2="-0.560000"/> + <atom id="a9" elementType="C" hydrogenCount="1" x2="5.464100" y2="-2.060000"/> + <atom id="a10" elementType="C" hydrogenCount="1" x2="6.330100" y2="-1.560000"/> + <atom id="a11" elementType="C" hydrogenCount="0" x2="5.464100" y2="0.940000"/> + <atom id="a12" elementType="C" hydrogenCount="0" x2="2.866000" y2="-0.560000"/> + <atom id="a13" elementType="C" hydrogenCount="3" x2="2.000000" y2="-0.060000"/> + <atom id="a14" elementType="H" hydrogenCount="0" x2="4.061100" y2="-1.870000"/> + <atom id="a15" elementType="H" hydrogenCount="0" x2="6.867100" y2="-0.250000"/> + <atom id="a16" elementType="H" hydrogenCount="0" x2="5.464100" y2="-2.680000"/> + <atom id="a17" elementType="H" hydrogenCount="0" x2="6.867100" y2="-1.870000"/> + <atom id="a18" elementType="H" hydrogenCount="0" x2="2.310000" y2="0.476900"/> + <atom id="a19" elementType="H" hydrogenCount="0" x2="1.463100" y2="0.250000"/> + <atom id="a20" elementType="H" hydrogenCount="0" x2="1.690000" y2="-0.596900"/> + <atom id="a21" elementType="H" hydrogenCount="0" x2="6.330100" y2="2.060000"/> </atomArray> <bondArray> <bond atomRefs2="a1 a5" order="1"/> |
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| diff -r c4abd2c7d5f6 -r 171c94786a56 test-data/ob_convert_on_CID2244.pdb --- a/test-data/ob_convert_on_CID2244.pdb Thu Apr 09 09:59:40 2020 -0400 +++ b/test-data/ob_convert_on_CID2244.pdb Tue Jul 28 08:32:24 2020 -0400 |
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| @@ -1,5 +1,5 @@ COMPND 2244 -AUTHOR GENERATED BY OPEN BABEL 2.3.90 +AUTHOR GENERATED BY OPEN BABEL 3.1.0 HETATM 1 O UNL 1 3.732 -0.060 0.000 1.00 0.00 O HETATM 2 O UNL 1 6.330 1.440 0.000 1.00 0.00 O HETATM 3 O UNL 1 4.598 1.440 0.000 1.00 0.00 O @@ -23,16 +23,16 @@ HETATM 21 H UNL 1 6.330 2.060 0.000 1.00 0.00 H CONECT 1 5 12 CONECT 2 11 21 -CONECT 3 11 -CONECT 4 12 -CONECT 5 1 6 7 -CONECT 6 5 8 11 -CONECT 7 5 9 14 -CONECT 8 6 10 15 -CONECT 9 7 10 16 -CONECT 10 8 9 17 -CONECT 11 2 3 6 -CONECT 12 1 4 13 +CONECT 3 11 11 +CONECT 4 12 12 +CONECT 5 1 6 7 7 +CONECT 6 5 8 8 11 +CONECT 7 5 5 9 14 +CONECT 8 6 6 10 15 +CONECT 9 7 10 10 16 +CONECT 10 8 9 9 17 +CONECT 11 2 3 3 6 +CONECT 12 1 4 4 13 CONECT 13 12 18 19 20 CONECT 14 7 CONECT 15 8 |
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| diff -r c4abd2c7d5f6 -r 171c94786a56 test-data/ob_depiction_svg_on_8_mol.svg --- a/test-data/ob_depiction_svg_on_8_mol.svg Thu Apr 09 09:59:40 2020 -0400 +++ b/test-data/ob_depiction_svg_on_8_mol.svg Tue Jul 28 08:32:24 2020 -0400 |
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| b'@@ -7,44 +7,44 @@\n <g transform="translate(0,0)">\n <svg width="33.3333" height="33.3333" x="0" y="0" viewBox="0 0 300 258.564"\n font-family="sans-serif" stroke="rgb(0,0,0)" stroke-width="4" stroke-linecap="round">\n-<line x1="103.0" y1="191.6" x2="103.0" y2="205.6" stroke="rgb(0,0,0)" stroke-width="4.0"/>\n-<line x1="97.0" y1="191.6" x2="97.0" y2="205.6" stroke="rgb(0,0,0)" stroke-width="4.0"/>\n-<line x1="112.8" y1="182.5" x2="124.9" y2="189.5" stroke="rgb(0,0,0)" stroke-width="4.0"/>\n-<line x1="109.8" y1="187.7" x2="121.9" y2="194.7" stroke="rgb(0,0,0)" stroke-width="4.0"/>\n-<line x1="180.0" y1="109.3" x2="207.0" y2="109.3" stroke="rgb(0,0,0)" stroke-width="4.0"/>\n-<line x1="223.0" y1="122.3" x2="223.0" y2="136.3" stroke="rgb(0,0,0)" stroke-width="4.0"/>\n-<line x1="217.0" y1="122.3" x2="217.0" y2="136.3" stroke="rgb(0,0,0)" stroke-width="4.0"/>\n-<line x1="233.0" y1="106.3" x2="247.0" y2="106.3" stroke="rgb(0,0,0)" stroke-width="4.0"/>\n-<line x1="233.0" y1="112.3" 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| diff -r c4abd2c7d5f6 -r 171c94786a56 test-data/ob_prepare_ligands1.pdbqt --- a/test-data/ob_prepare_ligands1.pdbqt Thu Apr 09 09:59:40 2020 -0400 +++ b/test-data/ob_prepare_ligands1.pdbqt Tue Jul 28 08:32:24 2020 -0400 |
| b |
| @@ -6,36 +6,36 @@ REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT -ATOM 1 C UNL 1 -3.701 0.824 0.000 0.00 0.00 +0.163 A -ATOM 2 N UNL 1 -2.491 1.539 0.000 0.00 0.00 -0.223 NA -ATOM 3 C UNL 1 -1.227 0.824 0.000 0.00 0.00 +0.124 A -ATOM 4 C UNL 1 -1.227 -0.605 0.000 0.00 0.00 +0.196 A -ATOM 5 O UNL 1 0.000 -1.319 0.000 0.00 0.00 -0.432 OA -ATOM 6 C UNL 1 1.227 -0.605 0.000 0.00 0.00 +0.230 A -ATOM 7 N UNL 1 2.473 -1.319 0.000 0.00 0.00 -0.220 NA -ATOM 8 C UNL 1 3.737 -0.605 0.000 0.00 0.00 +0.114 A -ATOM 9 C UNL 1 3.737 0.824 0.000 0.00 0.00 +0.021 A -ATOM 10 C UNL 1 2.473 1.539 0.000 0.00 0.00 +0.017 A -ATOM 11 C UNL 1 -2.491 -1.319 0.000 0.00 0.00 +0.169 A -ATOM 12 N UNL 1 -2.506 -2.820 0.000 0.00 0.00 -0.308 N -ATOM 13 C UNL 1 -3.813 -3.555 0.000 0.00 0.00 +0.134 C -ATOM 14 C UNL 1 -3.831 -5.055 0.000 0.00 0.00 +0.178 C -ATOM 15 O UNL 1 -2.540 -5.820 0.000 0.00 0.00 -0.377 OA -ATOM 16 C UNL 1 -1.233 -5.085 0.000 0.00 0.00 +0.178 C -ATOM 17 C UNL 1 -1.216 -3.585 0.000 0.00 0.00 +0.134 C -ATOM 18 C UNL 1 1.227 0.824 0.000 0.00 0.00 +0.066 A -ATOM 19 N UNL 1 -3.701 -0.605 0.000 0.00 0.00 -0.209 NA +ATOM 1 C UNL 1 -3.701 0.824 0.000 0.00 0.00 +0.000 A +ATOM 2 N UNL 1 -3.701 -0.605 0.000 0.00 0.00 +0.000 NA +ATOM 3 C UNL 1 -2.491 -1.319 0.000 0.00 0.00 +0.000 A +ATOM 4 N UNL 1 -2.506 -2.820 0.000 0.00 0.00 +0.000 N +ATOM 5 C UNL 1 -1.216 -3.585 0.000 0.00 0.00 +0.000 C +ATOM 6 C UNL 1 -1.233 -5.085 0.000 0.00 0.00 +0.000 C +ATOM 7 O UNL 1 -2.540 -5.820 0.000 0.00 0.00 +0.000 OA +ATOM 8 C UNL 1 -3.831 -5.055 0.000 0.00 0.00 +0.000 C +ATOM 9 C UNL 1 -3.813 -3.555 0.000 0.00 0.00 +0.000 C +ATOM 10 C UNL 1 -1.227 -0.605 0.000 0.00 0.00 +0.000 A +ATOM 11 O UNL 1 0.000 -1.319 0.000 0.00 0.00 +0.000 OA +ATOM 12 C UNL 1 1.227 -0.605 0.000 0.00 0.00 +0.000 A +ATOM 13 N UNL 1 2.473 -1.319 0.000 0.00 0.00 +0.000 NA +ATOM 14 C UNL 1 3.737 -0.605 0.000 0.00 0.00 +0.000 A +ATOM 15 C UNL 1 3.737 0.824 0.000 0.00 0.00 +0.000 A +ATOM 16 C UNL 1 2.473 1.539 0.000 0.00 0.00 +0.000 A +ATOM 17 C UNL 1 1.227 0.824 0.000 0.00 0.00 +0.000 A +ATOM 18 C UNL 1 -1.227 0.824 0.000 0.00 0.00 +0.000 A +ATOM 19 N UNL 1 -2.491 1.539 0.000 0.00 0.00 +0.000 NA ENDROOT -BRANCH 1 22 -ATOM 20 C UNL 1 -7.602 1.560 0.000 0.00 0.00 +0.118 A -ATOM 21 C UNL 1 -6.301 0.814 0.000 0.00 0.00 +0.057 A -ATOM 22 C UNL 1 -5.004 1.568 0.000 0.00 0.00 +0.023 A -ATOM 23 C UNL 1 -5.009 3.068 0.000 0.00 0.00 +0.012 A -ATOM 24 C UNL 1 -6.310 3.814 0.000 0.00 0.00 +0.004 A -ATOM 25 C UNL 1 -7.607 3.060 0.000 0.00 0.00 +0.045 A +BRANCH 1 24 +ATOM 20 C UNL 1 -7.602 1.560 0.000 0.00 0.00 +0.000 A +ATOM 21 C UNL 1 -7.607 3.060 0.000 0.00 0.00 +0.000 A +ATOM 22 C UNL 1 -6.310 3.814 0.000 0.00 0.00 +0.000 A +ATOM 23 C UNL 1 -5.009 3.068 0.000 0.00 0.00 +0.000 A +ATOM 24 C UNL 1 -5.004 1.568 0.000 0.00 0.00 +0.000 A +ATOM 25 C UNL 1 -6.301 0.814 0.000 0.00 0.00 +0.000 A BRANCH 20 26 -ATOM 26 O UNL 1 -8.640 0.957 0.000 0.00 0.00 -0.507 OA -ATOM 27 H UNL 1 -9.453 1.423 0.000 0.00 0.00 +0.292 HD +ATOM 26 O UNL 1 -8.640 0.957 0.000 0.00 0.00 +0.000 OA +ATOM 27 H UNL 1 -9.453 1.423 0.000 0.00 0.00 +0.000 HD ENDBRANCH 20 26 -ENDBRANCH 1 22 +ENDBRANCH 1 24 TORSDOF 2 |
| b |
| diff -r c4abd2c7d5f6 -r 171c94786a56 test-data/ob_prepare_ligands2.pdbqt --- a/test-data/ob_prepare_ligands2.pdbqt Thu Apr 09 09:59:40 2020 -0400 +++ b/test-data/ob_prepare_ligands2.pdbqt Tue Jul 28 08:32:24 2020 -0400 |
| b |
| @@ -10,55 +10,55 @@ REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT -ATOM 1 C UNL 1 -2.650 2.250 0.000 0.00 0.00 +0.191 C -ATOM 2 C UNL 1 -1.830 0.930 0.000 0.00 0.00 +0.174 C -ATOM 3 N UNL 1 -0.980 -0.780 0.000 0.00 0.00 -0.307 N -ATOM 4 C UNL 1 0.240 -1.440 0.000 0.00 0.00 +0.077 A -ATOM 5 C UNL 1 0.240 -2.770 0.000 0.00 0.00 +0.015 A -ATOM 6 C UNL 1 1.430 -3.470 0.000 0.00 0.00 -0.008 A -ATOM 7 C UNL 1 2.660 -2.750 0.000 0.00 0.00 +0.052 A -ATOM 8 C UNL 1 2.680 -1.460 0.000 0.00 0.00 +0.022 A -ATOM 9 C UNL 1 3.790 0.560 0.000 0.00 0.00 +0.008 A -ATOM 10 C UNL 1 2.640 1.240 0.000 0.00 0.00 +0.052 A -ATOM 11 N UNL 1 1.490 0.540 0.000 0.00 0.00 -0.311 N -ATOM 12 C UNL 1 0.500 2.180 0.000 0.00 0.00 +0.224 C -ATOM 13 C UNL 1 -0.240 3.520 0.000 0.00 0.00 +0.080 C -ATOM 14 C UNL 1 2.640 2.590 0.000 0.00 0.00 +0.026 A -ATOM 15 C UNL 1 3.810 3.290 0.000 0.00 0.00 +0.002 A -ATOM 16 C UNL 1 4.960 2.630 0.000 0.00 0.00 +0.001 A -ATOM 17 C UNL 1 4.960 1.280 0.000 0.00 0.00 +0.010 A -ATOM 18 C UNL 1 3.850 -3.630 0.000 0.00 0.00 +0.245 C -ATOM 19 O UNL 1 4.997 -3.278 0.000 0.00 0.00 -0.270 OA -ATOM 20 N UNL 1 3.260 -5.080 0.000 0.00 0.00 -0.307 N -ATOM 21 H UNL 1 3.779 -5.916 0.000 0.00 0.00 +0.149 HD -ATOM 22 C UNL 1 1.760 -4.970 0.000 0.00 0.00 +0.141 C -ATOM 23 C UNL 1 -2.130 -2.790 0.000 0.00 0.00 +0.008 A -ATOM 24 C UNL 1 -3.340 -3.470 0.000 0.00 0.00 +0.010 A -ATOM 25 C UNL 1 -4.580 -2.770 0.000 0.00 0.00 +0.001 A -ATOM 26 C UNL 1 -4.550 -1.480 0.000 0.00 0.00 +0.002 A -ATOM 27 C UNL 1 -3.320 -0.760 0.000 0.00 0.00 +0.026 A -ATOM 28 C UNL 1 1.450 -0.760 0.000 0.00 0.00 +0.077 A -ATOM 29 C UNL 1 -2.130 -1.460 0.000 0.00 0.00 +0.053 A -ATOM 30 C UNL 1 -3.030 0.930 0.000 0.00 0.00 +0.069 C -ATOM 31 O UNL 1 -1.060 2.180 0.000 0.00 0.00 -0.328 OA -ATOM 32 C UNL 1 -1.810 3.500 0.000 0.00 0.00 +0.114 C +ATOM 1 C UNL 1 -2.650 2.250 0.000 0.00 0.00 +0.000 C +ATOM 2 C UNL 1 -1.810 3.500 0.000 0.00 0.00 +0.000 C +ATOM 3 C UNL 1 -0.240 3.520 0.000 0.00 0.00 +0.000 C +ATOM 4 C UNL 1 0.500 2.180 0.000 0.00 0.00 +0.000 C +ATOM 5 O UNL 1 -1.060 2.180 0.000 0.00 0.00 +0.000 OA +ATOM 6 C UNL 1 -1.830 0.930 0.000 0.00 0.00 +0.000 C +ATOM 7 C UNL 1 -3.030 0.930 0.000 0.00 0.00 +0.000 C +ATOM 8 N UNL 1 -0.980 -0.780 0.000 0.00 0.00 +0.000 N +ATOM 9 C UNL 1 -2.130 -1.460 0.000 0.00 0.00 +0.000 A +ATOM 10 C UNL 1 -3.320 -0.760 0.000 0.00 0.00 +0.000 A +ATOM 11 C UNL 1 -4.550 -1.480 0.000 0.00 0.00 +0.000 A +ATOM 12 C UNL 1 -4.580 -2.770 0.000 0.00 0.00 +0.000 A +ATOM 13 C UNL 1 -3.340 -3.470 0.000 0.00 0.00 +0.000 A +ATOM 14 C UNL 1 -2.130 -2.790 0.000 0.00 0.00 +0.000 A +ATOM 15 C UNL 1 0.240 -2.770 0.000 0.00 0.00 +0.000 A +ATOM 16 C UNL 1 1.430 -3.470 0.000 0.00 0.00 +0.000 A +ATOM 17 C UNL 1 1.760 -4.970 0.000 0.00 0.00 +0.000 C +ATOM 18 N UNL 1 3.260 -5.080 0.000 0.00 0.00 +0.000 N +ATOM 19 C UNL 1 3.850 -3.630 0.000 0.00 0.00 +0.000 C +ATOM 20 O UNL 1 4.997 -3.278 0.000 0.00 0.00 +0.000 OA +ATOM 21 C UNL 1 2.660 -2.750 0.000 0.00 0.00 +0.000 A +ATOM 22 C UNL 1 2.680 -1.460 0.000 0.00 0.00 +0.000 A +ATOM 23 C UNL 1 3.790 0.560 0.000 0.00 0.00 +0.000 A +ATOM 24 C UNL 1 4.960 1.280 0.000 0.00 0.00 +0.000 A +ATOM 25 C UNL 1 4.960 2.630 0.000 0.00 0.00 +0.000 A +ATOM 26 C UNL 1 3.810 3.290 0.000 0.00 0.00 +0.000 A +ATOM 27 C UNL 1 2.640 2.590 0.000 0.00 0.00 +0.000 A +ATOM 28 C UNL 1 2.640 1.240 0.000 0.00 0.00 +0.000 A +ATOM 29 N UNL 1 1.490 0.540 0.000 0.00 0.00 +0.000 N +ATOM 30 C UNL 1 1.450 -0.760 0.000 0.00 0.00 +0.000 A +ATOM 31 C UNL 1 0.240 -1.440 0.000 0.00 0.00 +0.000 A +ATOM 32 H UNL 1 3.779 -5.916 0.000 0.00 0.00 +0.000 HD ENDROOT -BRANCH 32 33 -ATOM 33 N UNL 1 -2.551 4.803 0.000 0.00 0.00 -0.295 N -ATOM 34 C UNL 1 -4.052 4.814 0.000 0.00 0.00 +0.247 C -ATOM 35 O UNL 1 -4.659 3.778 0.000 0.00 0.00 -0.270 OA -ATOM 36 C UNL 1 -1.944 5.838 0.000 0.00 0.00 +0.132 C -BRANCH 34 37 -ATOM 37 C UNL 1 -4.794 6.118 0.000 0.00 0.00 +0.037 A -ATOM 38 C UNL 1 -4.033 7.411 0.000 0.00 0.00 +0.013 A -ATOM 39 C UNL 1 -4.772 8.716 0.000 0.00 0.00 +0.001 A +BRANCH 2 33 +ATOM 33 N UNL 1 -2.551 4.803 0.000 0.00 0.00 +0.000 N +ATOM 34 C UNL 1 -1.944 5.838 0.000 0.00 0.00 +0.000 C +ATOM 35 C UNL 1 -4.052 4.814 0.000 0.00 0.00 +0.000 C +ATOM 36 O UNL 1 -4.659 3.778 0.000 0.00 0.00 +0.000 OA +BRANCH 35 37 +ATOM 37 C UNL 1 -4.794 6.118 0.000 0.00 0.00 +0.000 A +ATOM 38 C UNL 1 -6.294 6.131 0.000 0.00 0.00 +0.000 A +ATOM 39 C UNL 1 -7.033 7.436 0.000 0.00 0.00 +0.000 A ATOM 40 C UNL 1 -6.272 8.729 0.000 0.00 0.00 +0.000 A -ATOM 41 C UNL 1 -7.033 7.436 0.000 0.00 0.00 +0.001 A -ATOM 42 C UNL 1 -6.294 6.131 0.000 0.00 0.00 +0.013 A -ENDBRANCH 34 37 -ENDBRANCH 32 33 +ATOM 41 C UNL 1 -4.772 8.716 0.000 0.00 0.00 +0.000 A +ATOM 42 C UNL 1 -4.033 7.411 0.000 0.00 0.00 +0.000 A +ENDBRANCH 35 37 +ENDBRANCH 2 33 BRANCH 1 44 -ATOM 43 C UNL 1 -4.720 3.343 0.000 0.00 0.00 +0.194 C -ATOM 44 O UNL 1 -4.147 2.289 0.000 0.00 0.00 -0.373 OA +ATOM 43 C UNL 1 -4.720 3.343 0.000 0.00 0.00 +0.000 C +ATOM 44 O UNL 1 -4.147 2.289 0.000 0.00 0.00 +0.000 OA ENDBRANCH 1 44 TORSDOF 3 |
| b |
| diff -r c4abd2c7d5f6 -r 171c94786a56 test-data/split1.pdbqt --- a/test-data/split1.pdbqt Thu Apr 09 09:59:40 2020 -0400 +++ b/test-data/split1.pdbqt Tue Jul 28 08:32:24 2020 -0400 |
| b |
| @@ -7,24 +7,24 @@ REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT -ATOM 1 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.149 A -ATOM 2 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.038 A -ATOM 3 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.003 A +ATOM 1 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 A +ATOM 2 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 A +ATOM 3 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 A ATOM 4 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 A -ATOM 5 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.004 A -ATOM 6 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.049 A +ATOM 5 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 A +ATOM 6 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 A ENDROOT BRANCH 6 7 -ATOM 7 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.076 C -ATOM 8 O UNL 1 0.000 0.000 0.000 0.00 0.00 -0.544 OA -ATOM 9 O UNL 1 0.000 0.000 0.000 0.00 0.00 -0.544 OA +ATOM 7 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 C +ATOM 8 O UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 OA +ATOM 9 O UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 OA ENDBRANCH 6 7 BRANCH 1 10 -ATOM 10 O UNL 1 0.000 0.000 0.000 0.00 0.00 -0.424 OA +ATOM 10 O UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 OA BRANCH 10 12 -ATOM 11 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.122 C -ATOM 12 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.322 C -ATOM 13 O UNL 1 0.000 0.000 0.000 0.00 0.00 -0.250 OA +ATOM 11 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 C +ATOM 12 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 C +ATOM 13 O UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 OA ENDBRANCH 10 12 ENDBRANCH 1 10 TORSDOF 3 |
| b |
| diff -r c4abd2c7d5f6 -r 171c94786a56 test-data/split2.pdbqt --- a/test-data/split2.pdbqt Thu Apr 09 09:59:40 2020 -0400 +++ b/test-data/split2.pdbqt Tue Jul 28 08:32:24 2020 -0400 |
| b |
| @@ -7,24 +7,24 @@ REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT -ATOM 1 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.149 A -ATOM 2 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.038 A -ATOM 3 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.003 A +ATOM 1 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 A +ATOM 2 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 A +ATOM 3 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 A ATOM 4 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 A -ATOM 5 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.004 A -ATOM 6 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.049 A +ATOM 5 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 A +ATOM 6 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 A ENDROOT BRANCH 6 7 -ATOM 7 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.076 C -ATOM 8 O UNL 1 0.000 0.000 0.000 0.00 0.00 -0.544 OA -ATOM 9 O UNL 1 0.000 0.000 0.000 0.00 0.00 -0.544 OA +ATOM 7 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 C +ATOM 8 O UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 OA +ATOM 9 O UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 OA ENDBRANCH 6 7 BRANCH 1 10 -ATOM 10 O UNL 1 0.000 0.000 0.000 0.00 0.00 -0.424 OA +ATOM 10 O UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 OA BRANCH 10 12 -ATOM 11 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.122 C -ATOM 12 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.322 C -ATOM 13 O UNL 1 0.000 0.000 0.000 0.00 0.00 -0.250 OA +ATOM 11 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 C +ATOM 12 C UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 C +ATOM 13 O UNL 1 0.000 0.000 0.000 0.00 0.00 +0.000 OA ENDBRANCH 10 12 ENDBRANCH 1 10 TORSDOF 3 |
