All software
Chemistry Development Kit
Open Source cheminformatics library.
- Cheminformatics
- Chemistry
- Computational Chemistry
- Java
- Pawn
- HTML
Ersilia Model Hub
The Ersilia Model Hub is an open source platform to serve AI/ML models for infectious disease drug discovery.
- AI
- Chemistry
- Drug discovery
- + 1
- Python
- Jupyter Notebook
- Dockerfile
CMLXOM
Java library for working with Chemical Markup Language files.
- Chemical Markup Language
- Chemistry
- XML
- Java
- XSLT
- HTML
- + 1
ChemSpaX: A Python tool for local chemical space exploration
ChemSpaX is a Python package that can be used for local chemical space exploration of any structure. This is done by placing substuents on a pre-defined skeleton. A substituent can be chosen from an existing library and can be attached to the skeleton.
- catalysis
- Chemistry
- python
- Python
- Shell
CHAMP-EU
The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations. The code is developed by Claudia Filippi and Saverio Moroni, with significant contributions by Ravindra Shinde, N. Renaud, V. Azizi, E. Landinez, and S. Shepard.
- Chemistry
- High performance computing
- Physics
- + 1
- C
- Fortran
- Nemerle
- + 16
pybacting
Python wrapper around Bacting.
- Biology
- Chemistry
- python
- Python
ReaxPro wrappers
This repository is a collection of wrappers used in the ReaxPro project. It holds wrappers for the Amsterdam Modeling Suite (AMS) and Zacros.
- Chemistry
- Multiscale modeling
- Multi-scale & multi model simulations
- Python
- Dockerfile
- Shell