Here are
55 public repositories
matching this topic...
A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
Updated
Mar 29, 2022
Python
Universal cheminformatics toolkit, utilities and database search tools
DeepSMILES - A variant of SMILES for use in machine-learning
Updated
May 24, 2021
Python
A lightweight python-only library for reading and writing SMILES strings
Updated
Oct 25, 2021
Python
The repository contains the network and the related scripts for encoder-decoder based Chemical Image Recognition
Updated
Sep 15, 2021
Python
Collection of data sets of molecules for a validation of properties inference
Transformer based SMILES to IUPAC Translator
Updated
Jun 3, 2022
Python
Molecular Generation by Fast Assembly of SMILES Fragments
Updated
Dec 3, 2021
OCaml
IUPAC SMILES+ Specification
Updated
Sep 29, 2021
Jupyter Notebook
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
Updated
Oct 1, 2020
Python
3D diverse conformers generation using rdkit
Updated
Mar 10, 2022
Python
Updated
Jun 8, 2022
Python
chemical identifiers (CAS, PubChemID, SMILES,InChI, InChI keys, names) from text search
Updated
Jun 6, 2022
Julia
Haskell library for chemistry
Updated
Oct 23, 2017
Haskell
Special text converter for easy converting text to text of smiles
Updated
Mar 5, 2017
JavaScript
Python tool for scraping geometric X-ray Data from the Cambridge Structural Database
Updated
Nov 26, 2020
Python
PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
Updated
Mar 4, 2021
Python
🧬 🦠 🧪 [research][wip] Library for working with DNA, RNA, and etc acids
yet another ChemClassifier (Python based on wikibase-cli and rdkit)
Updated
Feb 28, 2022
Python
R functionalites for ChemSpider's new API services
React components integrating OpenChemLib
Updated
Mar 30, 2022
JavaScript
A simple SMILES validator and parser using pyparsing
Updated
Nov 8, 2019
Python
Amazon.de smiles redirect plugin for Chrome
Updated
Jun 2, 2017
JavaScript
Collection of Kaomoji (=^・ω・^=)
Updated
May 18, 2020
Ruby
A feature engineering package for deep learning models, based on a SMILES representation of chemical compounds. Enables fast customization and testing of feature matrices.
Updated
May 12, 2020
Jupyter Notebook
Chemical structure generation for protein sequences as SMILES string.
Tool for creating deep learning model for predicting properties of chemical compounds based on SMILES.
Updated
Aug 15, 2019
Python
A recurrent neural network (RNN) that generates drug-like molecules for drug discovery.
Updated
May 4, 2022
Python
Full support of OpenSMILES specification for Haskell
Updated
Sep 7, 2018
Haskell
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