Mercurial > repos > bgruening > enumerate_charges
comparison enumerate_charges.xml @ 3:36360fa103d6 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
| author | bgruening |
|---|---|
| date | Tue, 28 Jul 2020 08:42:43 -0400 |
| parents | 0f3e5c69251e |
| children |
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| 2:2a868592ebcb | 3:36360fa103d6 |
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| 1 <tool id="enumerate_charges" name="Enumerate changes" version="0.1"> | 1 <tool id="enumerate_charges" name="Enumerate changes" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@"> |
| 2 <description>calculated with Dimorphite DL and RDKit</description> | 2 <description>calculated with Dimorphite DL and RDKit</description> |
| 3 <macros> | |
| 4 <token name="@TOOL_VERSION@">2020.03.4</token> | |
| 5 <token name="@GALAXY_VERSION@">0</token> | |
| 6 </macros> | |
| 3 <requirements> | 7 <requirements> |
| 4 <requirement type="package" version="2019.09.2">rdkit</requirement> | 8 <requirement type="package" version="@TOOL_VERSION@">rdkit</requirement> |
| 5 </requirements> | 9 </requirements> |
| 6 <command detect_errors="exit_code"> | 10 <command detect_errors="exit_code"> |
| 7 <![CDATA[ | 11 <![CDATA[ |
| 8 python '$__tool_directory__/dimorphite_dl.py' | 12 python '$__tool_directory__/dimorphite_dl.py' |
| 9 --smiles_file '$input' | 13 --smiles_file '$input' |