Create molecular hashes
☆27Jul 18, 2019Updated 6 years ago
Alternatives and similar repositories for molhash
Users that are interested in molhash are comparing it to the libraries listed below
Sorting:
- SMILES Toolkit☆25Jul 9, 2025Updated 8 months ago
- SMILES reading benchmark☆16Aug 17, 2018Updated 7 years ago
- IUPAC SMILES+ Specification☆41Dec 12, 2023Updated 2 years ago
- A validating SMILES parser, with support for incomplete SMILES☆29Jan 14, 2025Updated last year
- A lightweight generic cheminformatics toolkit☆19Apr 14, 2016Updated 9 years ago
- Extraction of action sequences from experimental procedures☆43Oct 13, 2023Updated 2 years ago
- Another Molecular String Representation☆10Updated this week
- ☆14May 9, 2018Updated 7 years ago
- ☆10Dec 27, 2019Updated 6 years ago
- RDKit integration to SQLAlchemy☆10Oct 6, 2020Updated 5 years ago
- ☆16Oct 28, 2019Updated 6 years ago
- DeepSMILES - A variant of SMILES for use in machine-learning☆145May 24, 2021Updated 4 years ago
- (inactive) A web application client for chemical data analysis and visualization.☆18Jun 22, 2022Updated 3 years ago
- A cheminformatics extension for the SQLAlchemy database toolkit.☆40Sep 11, 2025Updated 6 months ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆48Mar 2, 2021Updated 5 years ago
- CheTo - Chemical Topic Modeling☆34Apr 12, 2021Updated 4 years ago
- A bayesian retrosynthesis algorithm☆14Dec 16, 2020Updated 5 years ago
- ☆11Jan 23, 2019Updated 7 years ago
- pains filter using rdktit☆10Mar 17, 2015Updated 11 years ago
- Command line tool providing BOSS generated OPLS-AA/CM1A(-LBCC) parameters for organic molecules and ligands.☆11Oct 5, 2017Updated 8 years ago
- Action sequence prediction for arbitrary chemical equations☆26Mar 29, 2021Updated 4 years ago
- Project for integration of OPS and the Knime workflow engine☆14Aug 12, 2015Updated 10 years ago
- Chemical perception tree automated exploration tool.☆20Aug 14, 2018Updated 7 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆81Jun 1, 2025Updated 9 months ago
- Drug Design Data Resource is a suite of software to enable filtering, docking, and scoring of new sequences from wwpdb.☆25Dec 26, 2022Updated 3 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Jul 22, 2021Updated 4 years ago
- Contains relevant project files to publicly available tautomer database "Tautobase"☆20Nov 8, 2022Updated 3 years ago
- An OpenSMILES compliant C++ SMILES/SMARTS parser☆15Jul 19, 2015Updated 10 years ago
- chemalot: a command-line cheminformatics open-source package☆39Jun 4, 2023Updated 2 years ago
- ☆13Jul 13, 2019Updated 6 years ago
- Library for training Gaussian Processes on Molecules☆36Jan 28, 2022Updated 4 years ago
- This is an updated version of the MolecularTransformer of Schwaller et. al.☆14Jan 17, 2022Updated 4 years ago
- ☆24Jun 23, 2021Updated 4 years ago
- ☆56May 20, 2025Updated 10 months ago
- Experimental small molecule hydration free energy dataset☆31Mar 29, 2022Updated 3 years ago
- The goal of the UDM project is to create and publish an open, extendable and freely available data format for exchange of experimental i…☆21Sep 20, 2021Updated 4 years ago
- 2018 RDKit UGM☆14Sep 28, 2018Updated 7 years ago
- ☆22Jan 25, 2023Updated 3 years ago
- Model Evaluation Toolkit☆27Apr 17, 2019Updated 6 years ago