sar-analysis
Guide for performing Structure-Activity Relationship (SAR) analysis using RDKit. Covers core scaffold identification via Maximum Common Substructure (MCS), R-group decomposition, molecular alignment for visualization, activity heatmap generation, and interpretive SAR text output. For general cheminformatics operations, see rdkit-cheminformatics. For bioactivity data retrieval, see chembl-database-bioactivity.
Installation and usage
Guide for performing Structure-Activity Relationship (SAR) analysis using RDKit. Covers core scaffold identification via Maximum Common Substructure (MCS), R-group decomposition, molecular alignment for visualization, activity heatmap generation, and interpretive SAR text output. For general cheminformatics operations, see rdkit-cheminformatics. For bioactivity data retrieval, see chembl-database-bioactivity.
انسٹال کرنے کے بعد، آپ یہ اسکل ٹرمینل میں درج ذیل کمانڈ چلا کر استعمال کر سکتے ہیں:
skills use sar-analysis