lwreg is a lightweight registration system for chemical registration and data storage.
☆86Feb 9, 2026Updated 3 weeks ago
Alternatives and similar repositories for lightweight-registration
Users that are interested in lightweight-registration are comparing it to the libraries listed below
Sorting:
- Chiral Version of the MinHashed Atom-Pair Fingerprint☆24Dec 20, 2024Updated last year
- Some useful RDKit functions☆222Jan 12, 2026Updated last month
- ☆54Jan 17, 2026Updated last month
- This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.☆63Updated this week
- ☆13Apr 15, 2024Updated last year
- Enhanced Thompson Sampling☆12Apr 14, 2025Updated 10 months ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Mar 24, 2025Updated 11 months ago
- ☆55May 9, 2025Updated 9 months ago
- ☆12Oct 9, 2024Updated last year
- Community-Maintained Version of mordred☆96Updated this week
- A molecular identifier and descriptor for all domains of chemistry.☆25Dec 23, 2025Updated 2 months ago
- Structure-based drug design based on Retrieval Augmented Generation☆26Nov 7, 2025Updated 4 months ago
- Materials from the 2023 RDKit UGM☆34Jan 16, 2024Updated 2 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆87Oct 23, 2025Updated 4 months ago
- Materials from the Intro to the RDKit tutorial at AIDD 2021☆20Oct 19, 2021Updated 4 years ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆225Jan 20, 2026Updated last month
- Use AutoDock for Ligand-based Virtual Screening☆22Aug 18, 2024Updated last year
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆49Nov 27, 2025Updated 3 months ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- rdkit scripts making life easier☆77Dec 22, 2025Updated 2 months ago
- Fully automated docking pipeline (can be run in distributed environments)☆55Feb 25, 2026Updated last week
- CReM: chemically reasonable mutations framework☆261Dec 16, 2025Updated 2 months ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆61Sep 5, 2022Updated 3 years ago
- Write reproducible code for getting and processing ChEMBL☆88Sep 14, 2025Updated 5 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆276Jan 25, 2026Updated last month
- Mordred port in cpp☆54Feb 27, 2025Updated last year
- Chemprop benchmarking scripts and data for v1☆31Jun 4, 2024Updated last year
- A Multi-Task Generative model for Structure-Based Drug Design☆60Feb 27, 2026Updated last week
- Python-based GUI to collect Feedback of Chemist in Molecules☆53Oct 15, 2024Updated last year
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆24Dec 24, 2025Updated 2 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Jun 3, 2024Updated last year
- Materials from the (virtual) 2021 RDKit UGM☆38Oct 22, 2021Updated 4 years ago
- A Python package for processing molecules with RDKit in scikit-learn☆215Updated this week
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆16Apr 7, 2025Updated 10 months ago
- Direct-to-SVG small molecule drawer.☆31Feb 17, 2025Updated last year
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆45Jan 10, 2024Updated 2 years ago
- App for serotonergic targets☆12Jan 8, 2026Updated last month
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆20Feb 10, 2023Updated 3 years ago
- BitBIRCH clustering algorithm☆121Oct 21, 2025Updated 4 months ago