Shiska07/Cheminformatics-and-Drug-Discovery
This repository contains notebooks that will guide you through the process of data preparation and model training to predict chemical properties of compounds represented as SMILES.
No commits in the last 6 months.
Stars
7
Forks
1
Language
Jupyter Notebook
License
—
Category
Last pushed
Jul 15, 2022
Commits (30d)
0
Get this data via API
curl "https://pt-edge.onrender.com/api/v1/quality/ml-frameworks/Shiska07/Cheminformatics-and-Drug-Discovery"
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
CederGroupHub/chgnet
Pretrained universal neural network potential for charge-informed atomistic modeling...
microsoft/mattersim
MatterSim: A deep learning atomistic model across elements, temperatures and pressures.