Workshops by Girinath (@giribio) on CADD
This directory contains 3 workflows.
GGP2105_2Dto3D
Merge multiple 2D/3D Mol/SDF file to 1 3D SDF 3D Convertor with CDK or MMFF Geometry Optimizations Input: Define a directory or folder containing 2D or 3D […]
GGP2107_DevTox
Predict mutagenicity, carcinogenecity, developmental toxicity, skin sensitization, fish acute toxicity, ALogP, Fathead Minnow, Daphnia Magna, BCF Model, […]
GGP2113_ChEMBLSMILES
Pull any data (SMILES, Activity, Assay, others from ChEMBL via API GET services) Input: CSV or List of ChEMBL ID (Target or Molecule or Assay) and […]