EBjerrum / scikit-molLinks
scikit-learn classes for molecular vectorization using RDKit
☆192Updated 2 months ago
Alternatives and similar repositories for scikit-mol
Users that are interested in scikit-mol are comparing it to the libraries listed below
Sorting:
- A Python package for processing molecules with RDKit in scikit-learn☆202Updated this week
- Some useful RDKit functions☆198Updated last month
- Implementations of different GNNs from scratch for chemists☆141Updated last week
- Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.☆161Updated 3 weeks ago
- A python package for chemical space visualization.☆145Updated 7 months ago
- Scoring of shape and ESP similarity with RDKit☆222Updated 4 months ago
- This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…☆82Updated 2 months ago
- BitBIRCH clustering algorithm☆89Updated 2 months ago
- A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.☆151Updated 10 months ago
- ai_in_chemistry_workshop☆77Updated 10 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆194Updated 6 months ago
- QSARtuna: QSAR model building with the optuna framework☆135Updated 9 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆192Updated 2 weeks ago
- add-on to plotly which show molecule images on mouseover!☆255Updated last year
- Community-Maintained Version of mordred☆81Updated this week
- RDKit related blog posts, notebooks, and data.☆143Updated last week
- A foundational package for molecular predictive modelling☆96Updated 9 months ago
- A script to run structural alerts using the RDKit and ChEMBL☆145Updated 2 years ago
- ☆90Updated last year
- molfeat - the hub for all your molecular featurizers☆217Updated 2 months ago
- Python for chemoinformatics☆113Updated 4 years ago
- Simple package for fast molecular similarity searches☆141Updated 3 months ago
- ChEMBL database structure pipelines☆212Updated 11 months ago
- CReM: chemically reasonable mutations framework☆236Updated last month
- Auto3D generates low-energy conformers from SMILES/SDF☆175Updated 2 months ago
- Resources, Code, and Other things I use to teach Cheminformatics.☆165Updated 8 months ago
- De Novo Drug Design with RNNs and Transformers☆147Updated 8 months ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆142Updated last month
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆37Updated last month
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆206Updated last week