Filter compound libraries with medicinal chemistry rules and structural alerts.
npx skills add https://github.com/jasrajtulsi/GRAD-SCOPE --skill medchem-jasrajtulsi
Please help me install this Agent Skill. Skill: medchem Source: https://github.com/jasrajtulsi/GRAD-SCOPE/tree/main/.claude/skills/medchem Command: npx skills add https://github.com/jasrajtulsi/GRAD-SCOPE --skill medchem-jasrajtulsi
Medchem removes the manual burden of screening large compound libraries by applying medicinal chemistry rules, structural alerts, complexity filters, and curated functional group checks consistently.
Ask the skill to filter an attached molecule file using medchem rules, alerts, or the query language and return the passing compounds with reasons and summary metrics.
High-intent search queries and answers about installing and using this skill.
Filter compound libraries for PAINS and structural alerts by applying medicinal chemistry rules to catch problematic motifs early. This process screens inputs like SMILES or SDF files and generates pass/fail tables with severity annotations for hit-to-lead workflows.
Triage SMILES files for drug-likeness by applying rule-based filters like Lipinski, Veber, and lead-like criteria. This evaluates developability and outputs boolean results alongside summary metrics for batch compound curation.
Yes, you can batch process CSV files for CNS profiling using RDKit and pandas. The workflow applies CNS-focused filtering rules to assess drug-likeness and executes parallel processing to produce summary reports and pass/fail tables.
Yes, processing large SDF inputs supports parallel batch execution using medchem and datamol. This enables efficient library-wide triage by applying complexity thresholds and structural alerts to generate curated pass/fail result tables.
Apply a query language to filter molecules in a text file by defining structural and complexity criteria. The workflow processes the text inputs, returning passing compounds alongside documented failure reasons and severity annotations.
jasrajtulsiParse and standardize molecular structures for cheminformatics workflows.
swaruplabApply medicinal chemistry filters to prioritize drug-like compounds in molecule collections.
jimmc414Analyze and manipulate molecular structures with RDKit cheminformatics operations.
Estrella-231Apply medicinal chemistry filters to compound libraries for drug-likeness screening.
