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Converts and xyz file to an RDKit mol object
Database of reaction barriers in proteins with structures
Molecular reaction fragmentation scheme towards improving the accuracy of enthalpy calculation
A database of compounds and their regioselective products
PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.
MolCalc is a web interface that allows anyone to build molecules and calculate molecular properties online
Determination of statistical significance using composite errors
Guide for new users on the local cluster
generate molecular conformations
See http://dx.doi.org/10.1039/C7SC04156J for more details
Web user-interface for RegioSQM
Conformer search for transition states
Atom order in one molecule is made to match that in another
Prediction of labile carbon hydrogens using semiempirical methods
Python/RDKit script that finds unique heteroaromatic rings in a list of SMILES strings
Computes apparent pKa values from QM dat
Generates molecular coordinates from chemical name using Babel and Cactus
bash script to get coordinates from SMILES and Cactus.
DFT-based chemical shift predictor
Third-Generation Hydrogen-Bonding Corrections for Semiempirical QM Methods and Force Fields
fragbuilder is a tool to create, setup and analyze QM calculations on peptides.
Simple Protein HXMS prediction frame work with BioPython.
Collection of optimized protein structures
MolCalc is a web interface that allows anyone to build molecules and calculate molecular properties.
PROPKA predicts the pKa values of ionizable groups in proteins based in the 3D structure.