jvalegre

scikit-learn

scikit-learn: machine learning in Python

shap

A game theoretic approach to explain the output of any machine learning model.

rdkit

The official sources for the RDKit library

openbabel

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

Type-on-Strap

🎨 Simplistic, responsive jekyll based open source theme

staged-recipes

A place to submit conda recipes before they become fully fledged conda-forge feedstocks

xtb

Semiempirical Extended Tight-Binding Program Package

finvizfinance

Finviz analysis python library.

MolecularTransformer

cclib

Parsers and algorithms for computational chemistry logfiles

propka

PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.

ASE_ANI

ANI-1 neural net potential with python interface (ASE)

crest

CREST - A program for the automated exploration of low-energy molecular chemical space.

autodE

automated reaction profile generation

morfeus

A Python package for calculating molecular features

MolScribe

Robust Molecular Structure Recognition with Image-to-Graph Generation

xtb-python

Python API for the extended tight binding program package

aqme

Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and command lines, including: 1) RDKit- and CREST-based conformer generation, 2) QM input file creation, 3) post-processing of QM output files, 4) generation of xTB, DFT and RDKit descriptors. https://aqme.readthedocs.io

AIMNet2

ppqm

Enable cheminformatics and quantum chemistry

alfabet

Machine learning predictions of bond dissociation energy

DBSTEP

DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure format

mlp-train

MLP training for molecular systems

robert

Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Chemistry studies with only one command line.

NCIAtlas

Computational chemistry benchmark data sets for non-covalent interactions

Kinisot

Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation

pyssian

Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of computational chemists using Gaussian.

FullMonte

Automated Monte Carlo Conformational Searching with Python

paton_group_workflows

Python Code, shell scripts, templates, submission scripts and compchem specific workflows for use in the Paton Lab

Jprogdyn

Quasiclassical and classical dynamics with Gaussian