917 projects with the selected classifier
smiview is a command-line, text-mode tool to show the structure of a SMILES string.
Python interface to IsoSpec++ isotopic envelope calculator library
The python chemistry library you were waiting for
NOMAD - A blackbox optimization software
Compute Wigner 3j and Clebsch-Gordan coefficients
Computational chemistry library in python
A Python parser for CASTEP fmt files (densities, potentials etc.)
Pitzer model for chemical activities in aqueous solutions
A tool used to plot EIS data and other battery related data
A package for Cheminformatics.
A python wrapper around Bacting
A PyBEL extension for interconversion with CX
Band alignment plotting tool
Automates creation and post-processing of quantum chemical calculations
Experimental design via Bayesian optimization
An interface between molecules and machine learning
A module for manipulating Slater determinants.
opentimspy: An open-source parser of Bruker Tims Data File (.tdf).
A scientific data visualization and analysis software for particle-based simulations
Supported by
