A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
Universal cheminformatics toolkit, utilities and database search tools
RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactions" (https://advances.sciencemag.org/content/7/15/eabe4166).
A Knowledge Graph of Common Chemical Names to their Molecular Definition
A lightweight python-only library for reading and writing SMILES strings
Transformer based SMILES to IUPAC Translator
DeepSMILES - A variant of SMILES for use in machine-learning
Collection of data sets of molecules for a validation of properties inference
The repository contains the network and the related scripts for encoder-decoder based Chemical Image Recognition
SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT
Molecular Generation by Fast Assembly of SMILES Fragments
IUPAC SMILES+ Specification
pytoda - PaccMann PyTorch Dataset Classes. Read the docs:https://paccmann.github.io/paccmann_datasets/
PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
Implementation of the paper "Neuraldecipher - Reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structures" by Tuan Le, Robin Winter, Frank Noé and Djork-Arné Clevert
3D diverse conformers generation using rdkit
chemical identifiers (CAS, PubChemID, SMILES,InChI, InChI keys, names) from text search
Extract Molecular SMILES embeddings from language models pre-trained with various objectives architectures.
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