based on a structure provided as .xyz file, attempt the generation of a .sdf block
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Updated
Aug 29, 2023 - Python
based on a structure provided as .xyz file, attempt the generation of a .sdf block
Descriptive analysis and QSAR modelling for tox_21 datasets
Quant Chem python scripts using PSI4 and RdKit
Ruby GEM for RDKit (cheminformatics toolkits)
Distributed computation of molecular descriptors for QSAR modelling.
Docker implementation of autodocking, openbabel, rdkit and lots of molecular dynamics utilities.
chemical viewer
SMILE to Descriptors and Fingerprint Generators
Discovering telomerase inhibitors with machine learning.
A quick prediction of selectivities for the electrophilic substitution of homo- & heteroaromatic systems (Kromann et al., 2018ChemSci660 (http://dx.doi.org/10.1039/C7SC04156J) now ported to Python3.
Utility library to query functional group properties in molecules.
Classification of molecules' ability to inhibit HIV with Graph Neural Networks (PyTorch Geometric) - work in progress.
Analyzing Cell Painting results with Dask and Pandas - not yet ready for use by others
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