paul-goldsmith's repositories
aml-training
The most recent version of the Applied Machine Learning notes
awesome-cheminformatics
A curated list of Cheminformatics libraries and software.
B3DB
A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.
beg-data-science-in-r
Source code for 'Beginning Data Science in R' by Thomas Mailund
chembl_webresource_client
Official Python client for accessing ChEMBL API.
chemmodlab
chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models
chemprop
Message Passing Neural Networks for Molecule Property Prediction
datasets
A collection of datasets of ML problem solving
gypsum_dl
Gypsum-DL is a free, open-source program that converts 1D and 2D small-molecule representations (SMILES strings or flat SDF files) into 3D models. It outputs models with alternate ionization, tautomeric, chiral, cis/trans isomeric, and ring-conformational states.
mhfp
Molecular MHFP fingerprints for cheminformatics applications
mordred
a molecular descriptor calculator
UGM_2018
2018 RDKit UGM
UGM_2020
Materials from the (virtual) 2020 RDKit UGM
UGM_2023
Materials from the 2023 RDKit UGM