coleygroup/desp
Double-Ended Synthesis Planning with Goal-Constrained Bidirectional Search (NeurIPS 2024)
This project helps synthetic chemists, medicinal chemists, and materials scientists plan the step-by-step chemical reactions needed to create a desired target molecule. You provide the target molecule you want to synthesize and a list of specific starting materials you must use. The system then outputs a detailed synthesis plan, including the necessary intermediate molecules and the sequence of reactions, ensuring your specified starting materials are incorporated.
No commits in the last 6 months.
Use this if you need to design a chemical synthesis pathway for a specific target molecule, especially when you have constraints on using particular starting materials.
Not ideal if you need to synthesize a molecule without any constraints on starting materials, or if you don't have access to a GPU for practical performance.
Stars
29
Forks
7
Language
Python
License
MIT
Category
Last pushed
Jan 23, 2025
Commits (30d)
0
Get this data via API
curl "https://pt-edge.onrender.com/api/v1/quality/ml-frameworks/coleygroup/desp"
Open to everyone — 100 requests/day, no key needed. Get a free key for 1,000/day.
Higher-rated alternatives
deepmodeling/deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
chemprop/chemprop
Message Passing Neural Networks for Molecule Property Prediction
mir-group/nequip
NequIP is a code for building E(3)-equivariant interatomic potentials
Acellera/moleculekit
MoleculeKit: Your favorite molecule manipulation kit
CederGroupHub/chgnet
Pretrained universal neural network potential for charge-informed atomistic modeling...