DEShawResearch / DESMILESView external linksLinks
Code associated with "A Deep-Learning View of Chemical Space Designed to Facilitate Drug Discovery"
☆23Feb 1, 2022Updated 4 years ago
Alternatives and similar repositories for DESMILES
Users that are interested in DESMILES are comparing it to the libraries listed below
Sorting:
- ☆11Apr 22, 2024Updated last year
- cime public repository☆32Jan 12, 2023Updated 3 years ago
- ☆17Dec 21, 2022Updated 3 years ago
- ChEMBL Similarity Search☆17Nov 28, 2020Updated 5 years ago
- Program to create tautomers and ionisation states relevant to physiological pH.☆10May 8, 2017Updated 8 years ago
- Binding Affinity Prediction using Deep learning models☆12Jun 9, 2021Updated 4 years ago
- Source code and documentation of a specialized computer assisted synthesis planning (CASP) tool used for the deconstruction of ring syste…☆12May 25, 2020Updated 5 years ago
- Data repository for pkasolver☆12Mar 28, 2022Updated 3 years ago
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- ☆13Jun 9, 2021Updated 4 years ago
- ☆12Oct 21, 2018Updated 7 years ago
- ☆12Dec 10, 2020Updated 5 years ago
- ☆14Sep 1, 2022Updated 3 years ago
- ☆13Sep 8, 2021Updated 4 years ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆17Oct 4, 2021Updated 4 years ago
- Parameterize chemical systems for Desmond and Anton.☆14Nov 23, 2020Updated 5 years ago
- ☆13Dec 18, 2019Updated 6 years ago
- pdbTool: An object-oriented Julia tool to parse PDB files and work with them☆16Jan 24, 2021Updated 5 years ago
- ☆14Jul 5, 2022Updated 3 years ago
- ☆13Jul 11, 2017Updated 8 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 2 years ago
- Using quantum chemical computation to find important reactions without requiring human intuition.☆18May 9, 2018Updated 7 years ago
- SMILES reading benchmark☆16Aug 17, 2018Updated 7 years ago
- ☆14Jul 6, 2023Updated 2 years ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆53Apr 22, 2021Updated 4 years ago
- A validating SMILES parser, with support for incomplete SMILES☆29Jan 14, 2025Updated last year
- Tool for mining structure-property relationships from chemical datasets☆16Jan 17, 2026Updated 3 weeks ago
- An implementation of the Solubility Forecast Index (SFI)☆23Oct 6, 2025Updated 4 months ago
- Generative RNN for molecule de novo design☆20Jan 21, 2022Updated 4 years ago
- Public domain forcefields for viparr☆18Jun 16, 2022Updated 3 years ago
- Calculation of interatomic interactions in molecular structures☆119Sep 3, 2024Updated last year
- This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.☆63Updated this week
- Modeling Tanimoto distributions for RDKit☆18Feb 28, 2020Updated 5 years ago
- chemical identifiers (CAS, PubChemID, SMILES,InChI, InChI keys, names) from text search☆21Nov 23, 2024Updated last year
- C++/Python Library for Systematic Chemical Space Exploration☆24Dec 21, 2021Updated 4 years ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆85Aug 5, 2024Updated last year
- Mol-Opt: a toolbox for molecular design☆24Apr 15, 2024Updated last year
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆86Sep 2, 2025Updated 5 months ago