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A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
Created
2021-12-06
318 commits to main branch, last one about a year ago
Universal cheminformatics toolkit, utilities and database search tools
Created
2015-06-16
5,007 commits to master branch, last one a day ago
RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactions"...
Created
2020-05-13
58 commits to main branch, last one 3 months ago
A Knowledge Graph of Common Chemical Names to their Molecular Definition
Created
2020-04-26
1,521 commits to development branch, last one 9 days ago
A lightweight python-only library for reading and writing SMILES strings
Created
2018-04-05
233 commits to master branch, last one 18 days ago
Transformer based SMILES to IUPAC Translator
Created
2020-11-03
182 commits to main branch, last one 20 days ago
DeepSMILES - A variant of SMILES for use in machine-learning
Created
2018-09-18
17 commits to master branch, last one 4 years ago
The repository contains the network and the related scripts for encoder-decoder based Chemical Image Recognition
This repository has been archived
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Created
2020-05-29
67 commits to master branch, last one 3 years ago
SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT
Created
2023-04-27
220 commits to main branch, last one 2 days ago
Molecular Generation by Fast Assembly of SMILES Fragments
Created
2021-07-08
197 commits to main branch, last one about a month ago
Draw molecules with plotly!
Created
2022-07-19
34 commits to master branch, last one 3 months ago