MolecularAI / QSARtunaLinks
QSARtuna: QSAR model building with the optuna framework
☆136Updated 10 months ago
Alternatives and similar repositories for QSARtuna
Users that are interested in QSARtuna are comparing it to the libraries listed below
Sorting:
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆72Updated 5 months ago
- Scoring of shape and ESP similarity with RDKit☆222Updated last week
- A python package for chemical space visualization.☆148Updated 8 months ago
- ☆84Updated last year
- The Chemical Data Processing Toolkit☆97Updated this week
- A script to run structural alerts using the RDKit and ChEMBL☆146Updated 2 years ago
- BitBIRCH clustering algorithm☆90Updated 2 weeks ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆143Updated 2 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆196Updated 7 months ago
- ☆53Updated 5 months ago
- Implementations of different GNNs from scratch for chemists☆144Updated last month
- Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.☆161Updated last month
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆84Updated last week
- De Novo Drug Design with RNNs and Transformers☆149Updated 8 months ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆41Updated 2 weeks ago
- ☆91Updated last year
- Community-Maintained Version of mordred☆82Updated last week
- Simple package for fast molecular similarity searches☆145Updated 3 months ago
- rdkit scripts making life easier☆70Updated 4 months ago
- scikit-learn classes for molecular vectorization using RDKit☆193Updated last week
- A Python package for processing molecules with RDKit in scikit-learn☆201Updated this week
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆122Updated 2 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆128Updated this week
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆194Updated last month
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆90Updated 5 months ago
- Some useful RDKit functions☆200Updated this week
- RDKit related blog posts, notebooks, and data.☆143Updated last week
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆90Updated 2 years ago
- This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…☆83Updated 2 months ago
- ☆76Updated 2 years ago