CDDLeiden / QSPRpredLinks
A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
☆84Updated 3 months ago
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.☆85Updated last year
- ☆77Updated 2 years ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆52Updated last month
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆59Updated 2 months ago
- ☆92Updated last year
- Mordred port in cpp☆54Updated 11 months ago
- An open library to work with pharmacophores.☆49Updated 2 years ago
- ☆100Updated last year
- ☆64Updated 2 years ago
- A python package for chemical space visualization.☆150Updated last year
- The graph-convolutional neural network for pka prediction☆92Updated 2 years ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 10 months ago
- The official repository of Uni-pKa☆92Updated 10 months ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆97Updated 3 months ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆92Updated 4 years ago
- Thompson Sampling☆79Updated 8 months ago
- In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them☆32Updated 11 months ago
- The Chemical Data Processing Toolkit☆109Updated last week
- AI-powered Virtual Screening☆85Updated 2 years ago
- BitBIRCH clustering algorithm☆116Updated 3 months ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆45Updated 2 years ago
- Conformer multi-instance machine Learning☆59Updated 4 months ago
- Community-Maintained Version of mordred☆94Updated last week
- Python-based GUI to collect Feedback of Chemist in Molecules☆53Updated last year
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆79Updated 8 months ago
- rdkit scripts making life easier☆77Updated last month
- Visualize atom and non-atom attributions and SMILES strings☆49Updated 2 years ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆66Updated last year
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆82Updated 2 years ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆79Updated 2 months ago