Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series
☆54Apr 22, 2021Updated 5 years ago
Alternatives and similar repositories for RSC_OpenScience_Standardization_202104
Users that are interested in RSC_OpenScience_Standardization_202104 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆11Apr 22, 2024Updated 2 years ago
- RunAI&KG prize winner of the 2024 LLM hackathon in materials and chemistry. Create a glossary out of your manuscript in materials and che…☆12Aug 15, 2025Updated 11 months ago
- ChEMBL database structure pipelines☆245Nov 24, 2025Updated 7 months ago
- Notebooks and files from the paper De novo Design and Bioactivity Prediction of SARS-CoV-2 Main Protease Inhibitors using Recurrent Neura…☆14Jan 13, 2023Updated 3 years ago
- Code associated with "A Deep-Learning View of Chemical Space Designed to Facilitate Drug Discovery"☆24Feb 1, 2022Updated 4 years ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- cime public repository☆32Jan 12, 2023Updated 3 years ago
- Repository for the SCS Spring School on Digital Chemistry☆21Apr 24, 2023Updated 3 years ago
- Write reproducible code for getting and processing ChEMBL☆93Sep 14, 2025Updated 10 months ago
- ☆51Aug 1, 2022Updated 3 years ago
- GSoC 2020 project to integrate the RDKit and MongoDb☆16Apr 8, 2024Updated 2 years ago
- Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…☆25Dec 21, 2017Updated 8 years ago
- Data repository for pkasolver☆13Mar 28, 2022Updated 4 years ago
- ☆90Jan 29, 2022Updated 4 years ago
- Open-source tool for synthons-based library design.☆89Jan 8, 2025Updated last year
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- ☆13Jul 11, 2017Updated 9 years ago
- ☆11Aug 9, 2021Updated 4 years ago
- rdkit scripts making life easier☆79Jun 22, 2026Updated 3 weeks ago
- ☆24Dec 17, 2025Updated 7 months ago
- Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual scree…☆135Jul 29, 2021Updated 4 years ago
- RDKit related blog posts, notebooks, and data.☆155Jul 1, 2026Updated 2 weeks ago
- QBMG: Quasi-Biogenic Molecule Generator with Deep Recurrent Network☆19Jan 18, 2019Updated 7 years ago
- This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.☆70Updated this week
- Deep Learning for Chemical Image Recognition (DECIMER)☆19May 3, 2021Updated 5 years ago
- 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.
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆82Apr 13, 2021Updated 5 years ago
- Resources used to create the myChEMBL virtual machine☆57Mar 20, 2017Updated 9 years ago
- Materials from the Intro to the RDKit tutorial at AIDD 2021☆20Oct 19, 2021Updated 4 years ago
- Modeling framework for eTRANSAFE project☆13Aug 6, 2025Updated 11 months ago
- ☆23Aug 25, 2023Updated 2 years ago
- ☆23Nov 10, 2020Updated 5 years ago
- ☆45Aug 28, 2022Updated 3 years ago
- This is an updated version of the MolecularTransformer of Schwaller et. al.☆14Jan 17, 2022Updated 4 years ago
- ☆24Nov 24, 2024Updated last year
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- A script to run structural alerts using the RDKit and ChEMBL☆167Feb 17, 2026Updated 5 months ago
- Molecular MHFP fingerprints for cheminformatics applications☆98Feb 16, 2023Updated 3 years ago
- ☆137Nov 6, 2022Updated 3 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆188Sep 18, 2023Updated 2 years ago
- Tool for mining structure-property relationships from chemical datasets☆16May 5, 2026Updated 2 months ago
- ☆26Dec 6, 2025Updated 7 months ago
- Program to create tautomers and ionisation states relevant to physiological pH.☆10May 8, 2017Updated 9 years ago