CGRtools
Chemical graph toolkit
A set of tools for manipulating chemical graphs and reactions using the Condensed Graph of Reaction (CGR) approach.
CGRs, molecules and reactions manipulation
43 stars
3 watching
16 forks
Language: Python
last commit: about 2 years ago
Linked from 1 awesome list
hsiaoyi0504/awesome-cheminformaticsRelated projects:
| Repository | Description | Stars |
|---|---|---|
 reactionmechanismgenerator/rmg-py | Automatically generates chemical reaction mechanisms based on thermodynamic and kinetic data | 397 |
 molecularai/aizynthfinder | A tool for retrosynthetic planning of chemical reactions | 590 |
 jonclayden/shades | A package for manipulating colours in R, allowing for easy modification of brightness and saturation levels, creation of perceptually uniform gradients, and integration with other graphics tools. | 83 |
 colah/hasksymb | A proof-of-concept system for manipulating mathematical expressions using a custom language and pattern matching mechanism. | 72 |
 shaharharel/cdn_molecule | Automates molecule design and drug discovery using machine learning models | 13 |
 reactivemarbles/dynamicdata | A set of reusable operations to manipulate and shape data in a declarative way without directly managing collections. | 1,734 |
 acellera/moleculekit | A molecule manipulation library for drug discovery and molecular modeling | 205 |
 geem-lab/overreact | An in-silico lab for automating quantum chemical microkinetic simulations of complex chemical reactions | 51 |
 marella/ctransformers | Provides a unified interface to various transformer models implemented in C/C++ using GGML library | 1,814 |
 u2386/gorm-sqlchaos | A tool that enables controlled manipulation of database operations at runtime | 5 |
 cyllab/ccinput | A tool that automates the generation of input files for computational chemistry simulations | 42 |
 chemprop/chemprop | A software framework for machine learning of chemical property prediction using message passing neural networks | 1,786 |
 chemosim-lab/prolif | Tool for generating interaction fingerprints from molecular dynamics trajectories and docking simulations | 371 |
 choderalab/openmmtools | A toolkit providing tools and methods for simulating molecular systems using the OpenMM engine | 251 |
 sustainable-processes/summit | A toolset for optimizing chemical processes using machine learning algorithms | 120 |