aizynthfinder
Reaction planner
A tool for retrosynthetic planning of chemical reactions
A tool for retrosynthetic planning
603 stars
28 watching
136 forks
Language: Python
last commit: 13 days ago
Linked from 1 awesome list
astrazenecachemical-reactionscheminformaticsmonte-carlo-tree-searchneural-networksreaction-informatics
Related projects:
Repository | Description | Stars |
---|---|---|
tri-amdd/piro | A software tool that plans synthesis pathways for inorganic materials based on thermodynamic conditions and precursor libraries. | 23 |
aspuru-guzik-group/selfies | A Python library that provides a robust representation of semantically constrained graphs, specifically for molecules in chemistry. | 696 |
sustainable-processes/summit | An optimisation tool using machine learning to speed up chemical reaction tuning | 124 |
mojaie/moleculargraph.jl | A Julia-based toolkit for graph-based molecule modeling and chemoinformatics analysis | 202 |
geem-lab/overreact | An in-silico lab for automating quantum chemical microkinetic simulations of complex chemical reactions | 51 |
rvianello/razi | An extension for SQLAlchemy to handle chemical data | 38 |
alchemistry/alchemlyb | A Python library providing tools for analyzing data from molecular dynamics simulations | 200 |
vlachosgroup/renview | Generates a graphic representation of reaction fluxes in chemical reaction systems. | 22 |
shaharharel/cdn_molecule | Automates molecule design and drug discovery using machine learning models | 13 |
reactionmechanismgenerator/rmg-py | Automatically generates chemical reaction mechanisms based on thermodynamic and kinetic data | 400 |
cimm-kzn/cgrtools | Tools for processing and manipulating chemical graphs and reactions | 43 |
aspirincode/papers-for-molecular-design-using-dl | An open-source resource gathering papers and information on using Generative AI and Deep Learning for molecular design and material design | 698 |
mishima-syk/py4chemoinformatics | A comprehensive guide to chemoinformatics using Python and RDKit | 223 |
digital-chemistry-laboratory/morfeus | A Python package for calculating molecular features. | 165 |
lukasturcani/stk | A Python library for designing and manipulating molecules, including automatic design and creation of databases. | 252 |