molecular-modelling
There are 2 repositories under molecular-modelling topic.
kmcos / kmcos
Kinetic Monte Carlo of Systems (KMCOS): lattice based kinetic Monte Carlo with a python front-end and Fortran back-end.
Language:Fortran 16conradhuebler / curcuma
Simple small molecular docking and conformation filtering tool.
Language:C++ 12hachmannlab / chemhtps
ChemHTPS is an automated high-throughput screening platform for generating materials and chemical data
Language:Python 6jvdhorn / decaf
A Python package for extracting and simulating diffuse scattering of X-rays in protein crystals
Language:Python 2Xia-Yijie / Xponge
A lightweight and easy to customize python package to perform pre- and post-processing of molecular modelling
Language:Python 1diegonti / MoMo
Practical Sessions problems for the Molecular Modelling course of the "Atomistic and Multiscale Computational Modelling" Master Degree. Course 2022-2023.
Language:Jupyter Notebook 0Jon-Ting / molecular-modelling-of-reversible-covalent-inhibition-of-brutons-tyrosine-kinase-by-cyanoacrylamides
:zap: A repository containing research outputs from my computational chemistry Honours project.
Language:Python 0tonibois / PED_MolecularDescriptors
Analysis of COVID19 Candidates using molecular descriptors from mol2 files
Language:Jupyter Notebook 0