NO_JIRA Updated and moved some conformer analysis scripts from confid… #92
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| CCDC Python API Licence required, minimum version: 3.0.15 | ||
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| Script can be run with any multimolecule file e.g. sdf. |
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[markdownlint] reported by reviewdog 🐶
MD009/no-trailing-spaces Trailing spaces [Expected: 0 or 2; Actual: 1]
| Input file (single- or multi-molecule file) | ||
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| options: | ||
| * -h, --help; Show this help message and exit |
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[markdownlint] reported by reviewdog 🐶
MD032/blanks-around-lists Lists should be surrounded by blank lines [Context: "* -h, --help; Show this help m..."]
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| options: | ||
| * -h, --help; Show this help message and exit | ||
| * -m {absolute,relative}, --mode; Limit mode: absolute (fixed threshold) or relative (threshold based on |
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[markdownlint] reported by reviewdog 🐶
MD009/no-trailing-spaces Trailing spaces [Expected: 0 or 2; Actual: 1]
| options: | ||
| * -h, --help; Show this help message and exit | ||
| * -m {absolute,relative}, --mode; Limit mode: absolute (fixed threshold) or relative (threshold based on | ||
| molecule with fewest unusual torsions). WARNING: Relative mode may behave unexpectedly with conformers from |
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MD009/no-trailing-spaces Trailing spaces [Expected: 0 or 2; Actual: 1]
| * --failurefn; Output file for molecules that fail the filter (default: failures.mol) | ||
| * -u, --unusual-torsions; Output CSV file for unusual torsion details (default: unusual_torsions.csv) | ||
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MD012/no-multiple-blanks Multiple consecutive blank lines [Expected: 1; Actual: 2]
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| # Filter Poses | |||
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| This is a short script to filter molecular poses in a multi-molecule file based on the torsion probabilities. | |||
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[markdownlint] reported by reviewdog 🐶
MD009/no-trailing-spaces Trailing spaces [Expected: 0 or 2; Actual: 1]
| ## Instructions on Running | ||
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| positional arguments: | ||
| * input file; Input file (multi-molecule file). |
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[markdownlint] reported by reviewdog 🐶
MD032/blanks-around-lists Lists should be surrounded by blank lines [Context: "* input file; Input file (mult..."]
| * input file; Input file (multi-molecule file). | ||
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| options: | ||
| * -h, --help; Show this help message and exit. |
There was a problem hiding this comment.
[markdownlint] reported by reviewdog 🐶
MD032/blanks-around-lists Lists should be surrounded by blank lines [Context: "* -h, --help; Show this help m..."]
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| CCDC Python API Licence required, minimum version: 3.0.15 | ||
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| Script can be run with any multimolecule file e.g. sdf. |
There was a problem hiding this comment.
[markdownlint-fix] reported by reviewdog 🐶
| Script can be run with any multimolecule file e.g. sdf. | |
| Script can be run with any multimolecule file e.g. sdf. |
| Input file (single- or multi-molecule file) | ||
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| options: | ||
| * -h, --help; Show this help message and exit |
There was a problem hiding this comment.
[markdownlint-fix] reported by reviewdog 🐶
| * -h, --help; Show this help message and exit | |
| * -h, --help; Show this help message and exit |
| * -m {absolute,relative}, --mode; Limit mode: absolute (fixed threshold) or relative (threshold based on | ||
| molecule with fewest unusual torsions). WARNING: Relative mode may behave unexpectedly with conformers from |
There was a problem hiding this comment.
[markdownlint-fix] reported by reviewdog 🐶
| * -m {absolute,relative}, --mode; Limit mode: absolute (fixed threshold) or relative (threshold based on | |
| molecule with fewest unusual torsions). WARNING: Relative mode may behave unexpectedly with conformers from | |
| * -m {absolute,relative}, --mode; Limit mode: absolute (fixed threshold) or relative (threshold based on | |
| molecule with fewest unusual torsions). WARNING: Relative mode may behave unexpectedly with conformers from |
| * --failurefn; Output file for molecules that fail the filter (default: failures.mol) | ||
| * -u, --unusual-torsions; Output CSV file for unusual torsion details (default: unusual_torsions.csv) | ||
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[markdownlint-fix] reported by reviewdog 🐶
| Updated by Chris Ringrose | ||
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| For feedback or to report any issues please contact support@ccdc.cam.ac.uk | ||
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[markdownlint-fix] reported by reviewdog 🐶
| @@ -0,0 +1,23 @@ | |||
| # Filter Poses | |||
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| This is a short script to filter molecular poses in a multi-molecule file based on the torsion probabilities. | |||
There was a problem hiding this comment.
[markdownlint-fix] reported by reviewdog 🐶
| This is a short script to filter molecular poses in a multi-molecule file based on the torsion probabilities. | |
| This is a short script to filter molecular poses in a multi-molecule file based on the torsion probabilities. |
| ## Instructions on Running | ||
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| positional arguments: | ||
| * input file; Input file (multi-molecule file). |
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[markdownlint-fix] reported by reviewdog 🐶
| * input file; Input file (multi-molecule file). | |
| * input file; Input file (multi-molecule file). |
| * input file; Input file (multi-molecule file). | ||
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| options: | ||
| * -h, --help; Show this help message and exit. |
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[markdownlint-fix] reported by reviewdog 🐶
| * -h, --help; Show this help message and exit. | |
| * -h, --help; Show this help message and exit. |
| Updated by Chris Ringrose | ||
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| For feedback or to report any issues please contact support@ccdc.cam.ac.uk | ||
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Alex-AMC
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Alex-AMC
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Thanks for adding the extra info :) Sorry about the reviewdog flood 😅
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