CDDLeiden / QSPRpredLinks
A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
☆80Updated last month
Alternatives and similar repositories for QSPRpred
Users that are interested in QSPRpred are comparing it to the libraries listed below
Sorting:
- Open-source tool for synthons-based library design.☆83Updated 10 months ago
- ☆77Updated 2 years ago
- An open library to work with pharmacophores.☆48Updated 2 years ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 8 months ago
- ☆96Updated last year
- Mordred port in cpp☆50Updated 9 months ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆50Updated 3 months ago
- ☆60Updated 8 months ago
- Thompson Sampling☆78Updated 6 months ago
- ☆91Updated last year
- The official repository of Uni-pKa☆86Updated 8 months ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆41Updated last year
- Conformer multi-instance machine Learning☆59Updated 2 months ago
- The graph-convolutional neural network for pka prediction☆91Updated last year
- ☆59Updated 2 years ago
- Experiments for the method comparison paper.☆35Updated 2 months ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆59Updated 3 weeks ago
- rdkit scripts making life easier☆75Updated 3 weeks ago
- Kinase-focused fragment library☆67Updated 2 weeks ago
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆69Updated 2 years ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆57Updated 8 months ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆64Updated last year
- ☆35Updated last year
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆90Updated last month
- The Chemical Data Processing Toolkit☆103Updated last week
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆73Updated 6 months ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆69Updated 2 weeks ago
- AI-powered Virtual Screening☆85Updated 2 years ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆64Updated 3 weeks ago
- ☆47Updated 5 years ago