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lines changed Original file line number Diff line number Diff line change 11<tool id =" enumerate_charges" name =" Enumerate changes" version =" @TOOL_VERSION@+galaxy@GALAXY_VERSION@" >
22 <description >calculated with Dimorphite DL and RDKit</description >
33 <macros >
4- <token name =" @TOOL_VERSION@" >2020.03.4 </token >
4+ <token name =" @TOOL_VERSION@" >2024.09.6 </token >
55 <token name =" @GALAXY_VERSION@" >0</token >
66 </macros >
77 <requirements >
Original file line number Diff line number Diff line change 11<tool id =" rdconf" name =" RDConf: Low-energy ligand conformer search" version =" @TOOL_VERSION@+galaxy@GALAXY_VERSION@" >
22 <description >using RDKit</description >
33 <macros >
4- <token name =" @TOOL_VERSION@" >2020.03.4 </token >
4+ <token name =" @TOOL_VERSION@" >2024.09.6 </token >
55 <token name =" @GALAXY_VERSION@" >0</token >
66 </macros >
77 <requirements >
Original file line number Diff line number Diff line change 11<tool id =" ctb_rdkit_descriptors" name =" Descriptors" version =" @TOOL_VERSION@+galaxy@GALAXY_VERSION@" >
22 <description >calculated with RDKit</description >
33 <macros >
4- <token name =" @TOOL_VERSION@" >2020.03.4 </token >
5- <token name =" @GALAXY_VERSION@" >1 </token >
4+ <token name =" @TOOL_VERSION@" >2024.09.6 </token >
5+ <token name =" @GALAXY_VERSION@" >0 </token >
66 </macros >
77 <!-- parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="outfile"></parallelism-->
88 <requirements >
Original file line number Diff line number Diff line change 11<tool id =" sdf_to_tab" name =" Extract values from an SD-file" version =" @TOOL_VERSION@+galaxy@GALAXY_VERSION@" >
22 <macros >
3- <token name =" @TOOL_VERSION@" >2020.03.4 </token >
3+ <token name =" @TOOL_VERSION@" >2024.09.6 </token >
44 <token name =" @GALAXY_VERSION@" >0</token >
55 </macros >
66 <description >into a tabular file using RDKit</description >
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