GitHub topics: molecular-modelling
jvdhorn/decaf
A Python package for extracting and simulating diffuse scattering of X-rays in protein crystals
Language: Python - Size: 541 KB - Last synced at: 17 days ago - Pushed at: 17 days ago - Stars: 3 - Forks: 0
conradhuebler/curcuma
Simple small molecular docking and conformation filtering tool.
Language: C++ - Size: 2.41 MB - Last synced at: 29 days ago - Pushed at: 29 days ago - Stars: 12 - Forks: 3
kmcos/kmcos
Kinetic Monte Carlo of Systems (KMCOS): lattice based kinetic Monte Carlo with a python front-end and Fortran back-end.
Language: Fortran - Size: 29.6 MB - Last synced at: 3 days ago - Pushed at: 3 days ago - Stars: 20 - Forks: 18
Xia-Yijie/Xponge
A lightweight and easy to customize python package to perform pre- and post-processing of molecular modelling
Language: Python - Size: 6.2 MB - Last synced at: 5 days ago - Pushed at: over 2 years ago - Stars: 2 - Forks: 1
hachmannlab/chemhtps
ChemHTPS is an automated high-throughput screening platform for generating materials and chemical data
Language: Python - Size: 1.49 MB - Last synced at: over 1 year ago - Pushed at: over 4 years ago - Stars: 6 - Forks: 1
tonibois/PED_MolecularDescriptors
Analysis of COVID19 Candidates using molecular descriptors from mol2 files
Language: Jupyter Notebook - Size: 2.24 MB - Last synced at: over 1 year ago - Pushed at: about 5 years ago - Stars: 0 - Forks: 0
Jon-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 - Size: 107 MB - Last synced at: 2 days ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0
diegonti/MoMo
Practical Sessions problems for the Molecular Modelling course of the "Atomistic and Multiscale Computational Modelling" Master Degree. Course 2022-2023.
Language: Jupyter Notebook - Size: 76.5 MB - Last synced at: about 2 months ago - Pushed at: about 2 years ago - Stars: 0 - Forks: 0
