Molecular standardisation tool
☆78Aug 23, 2020Updated 5 years ago
Alternatives and similar repositories for standardiser
Users that are interested in standardiser are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Molecule Validation and Standardization☆184Apr 16, 2020Updated 5 years ago
- Code for KekuleScope☆11Nov 22, 2022Updated 3 years ago
- pythonic interface to virtual screening software☆92Sep 4, 2025Updated 7 months ago
- CPSign - an open source modeling software made for QSAR, written in Java☆15Aug 17, 2024Updated last year
- ☆14Jul 6, 2023Updated 2 years ago
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- A script to run structural alerts using the RDKit and ChEMBL☆163Feb 17, 2026Updated last month
- ☆13Jul 11, 2017Updated 8 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆21Sep 23, 2025Updated 6 months ago
- Data repository for pkasolver☆12Mar 28, 2022Updated 4 years ago
- MolDesigner: Interactive Design of Efficacious Drugs with Deep Learning (NeurIPS 2020 Demo)☆16Nov 27, 2020Updated 5 years ago
- ☆77Aug 3, 2023Updated 2 years ago
- A lightweight generic cheminformatics toolkit☆19Apr 14, 2016Updated 9 years ago
- A repository of compound-target annotations in support of Systematic Chemogenetic Library Assembly☆17Jun 3, 2020Updated 5 years ago
- ☆14Jul 5, 2022Updated 3 years ago
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Modeling Tanimoto distributions for RDKit☆18Feb 28, 2020Updated 6 years ago
- pains filter using rdktit☆11Mar 17, 2015Updated 11 years ago
- ☆10Sep 25, 2019Updated 6 years ago
- ☆44Aug 28, 2022Updated 3 years ago
- Generate images of molecules and their properties for use in presentations and reports☆44Jul 21, 2022Updated 3 years ago
- ☆66Feb 16, 2021Updated 5 years ago
- ☆11Apr 22, 2024Updated last year
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- Scoring of shape and ESP similarity with RDKit☆234Aug 19, 2025Updated 7 months ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Protein target prediction using random forests and reliability-density neighbourhood analysis☆41May 6, 2020Updated 5 years ago
- ☆21Mar 14, 2023Updated 3 years ago
- ☆13Jul 13, 2019Updated 6 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆279Jan 25, 2026Updated 2 months ago
- ☆50Sep 12, 2017Updated 8 years ago
- ☆17Jul 30, 2024Updated last year
- ☆101Feb 24, 2025Updated last year
- blogpost notebooks☆20Aug 18, 2020Updated 5 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆277Oct 26, 2024Updated last year
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Oct 11, 2022Updated 3 years ago
- Source codes for 'A baseline for reliable molecular prediction models via Bayesian learning'☆29Nov 16, 2020Updated 5 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆39Mar 5, 2026Updated last month
- Python for chemoinformatics☆52Apr 21, 2019Updated 6 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆190Jan 22, 2026Updated 2 months ago
- ☆16Oct 28, 2019Updated 6 years ago
- ☆97Dec 19, 2022Updated 3 years ago