Publication-quality molecular graphics.

cuRFP: cuBLAS-like operations for Rectangular Full Packed-format matrices

Optimized kernels for ML

An open library for the analysis of molecular dynamics trajectories

Signal Messenger client for terminal

PDBFixer fixes problems in PDB files

Quick and dirty protonation

Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.

Interactive molecule viewer for 2D structures

Enable cheminformatics and quantum chemistry

Jupyter Notebooks for Python Introduction, University of Basel, May 2020

Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format

Unofficial API for finviz.com

Script to correct connectivity in SDF files via NBO calculations

A nifty chrome extension allowing easy conversion of contract variables to Contractbook Editable Fields. 🤓✅

Inspects Python source files and provides information about type and location of classes, methods etc

Predict conformational energies of a SDF/XYZ file using QML

The uncompromising Python code formatter

Open-sourced library for semi-empirical MNDO integrals.

MolSSI Integral Reference Project

High dimensionallty furthest neighbour search. Both exact and approximative.

code to calculate things with