20 projects
fastprop
Fast Molecular Property Prediction with mordredcommunity
chemprop
Molecular Property Prediction with Message Passing Neural Networks
fastlogfileparser
Parse computational chemistry log files, but fast-ly.
aimsim-core
Core AIMSim molecular featurization and comparison utilities.
aimsim
Python command line and GUI tool to analyze molecular similarity.
astartes
Train:Test Algorithmic Sampling for Molecules and Arbitrary Arrays
mordredcommunity
Community-Maintained Version of mordred
py2opsin
Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature
tristate20
TRISTATE20 Dataset
py2sambvca
Simple thin client to interface python scripts with SambVca catalytic pocket Fortran calculator.
dgsolvdb
Free energy of solvation database wrapper - no dependencies.
rmgdatabase
The Amazing Database of chemical information used in Reaction Mechanism Generator
molSim
This package has been renamed to AIMSim, please use `pip install aimsim`
reactionmechanismgenerator
Reaction Mechanism Generator
presentable
Providing a Prettier Confusion Matrix for your Command Line
CrowHTE
Python GUI to enable High Throughput Experimentation.
py2sterimol
Thin client Python interface to the original Fortran implementation of Sterimol parameters.
ralf
Rotation Angle Limit Finder
simsplitchem
Simplifying ML Splitting with Chemicals
SimplifySplittingChemicals
Simplifying ML Splitting with Chemicals
