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Chemistry Development Kit

Open Source cheminformatics library.

Cheminformatics
Chemistry
Computational Chemistry

Java
Pawn
HTML

820

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
+ 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

CMLXOM

Java library for working with Chemical Markup Language files.

Chemical Markup Language
Chemistry
XML

Java
XSLT
HTML
+ 1

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