MolecularAI / QSARtuna
QSARtuna: QSAR model building with the optuna framework
☆117Updated 5 months ago
Alternatives and similar repositories for QSARtuna:
Users that are interested in QSARtuna are comparing it to the libraries listed below
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆63Updated 2 weeks ago
- ☆75Updated 7 months ago
- Some useful RDKit functions☆156Updated last week
- The Chemical Data Processing Toolkit☆85Updated this week
- Scoring of shape and ESP similarity with RDKit☆213Updated 2 weeks ago
- A python package for chemical space visualization.☆139Updated 3 months ago
- A script to run structural alerts using the RDKit and ChEMBL☆137Updated last year
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆86Updated last week
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆121Updated last month
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆186Updated 2 months ago
- Community-Maintained Version of mordred☆67Updated this week
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆123Updated 2 weeks ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆116Updated 2 years ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆81Updated 2 months ago
- Open-source tool for synthons-based library design.☆75Updated 2 months ago
- ☆73Updated last year
- Simple package for fast molecular similarity searches☆126Updated 2 months ago
- Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆51Updated 3 weeks ago
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆87Updated 2 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆225Updated 2 months ago
- Molecule Validation and Standardization☆170Updated 4 years ago
- Thompson Sampling☆66Updated 3 months ago
- pythonic interface to virtual screening software☆86Updated last year
- ☆84Updated last year
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆172Updated this week
- rdkit scripts making life easier☆67Updated 2 months ago
- scikit-learn classes for molecular vectorization using RDKit☆167Updated this week
- Python for chemoinformatics☆110Updated 4 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆81Updated 3 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆75Updated last year