Beast code in Giters

austin-mroz's repositories

SMORES

Calculation of electric-field-based steric (Sterimol) parameters.

Language:PythonMIT400

STREUSEL

Surface Topology REcovery Using Sampling of ELectric field -- Calculate i) atomic/molecular volumes, ii) pore volumes and surface areas of porous materials, and iii) interaction energies

Language:Python200

tanimoto_extraction

Simple extraction of a subset of molecules using Tanimoto similarity metric

Language:PythonMIT200

CRUST

100

stk

A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.

Language:PythonMIT100

chemOTR.github.io

Language:HTML000

stko

A collection of molecular optimisers and property calculators for use with stk.

Language:PythonMIT000

tui-go-example

Language:Go000