EBjerrum / scikit-molLinks
scikit-learn classes for molecular vectorization using RDKit
☆197Updated last month
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☆210Updated last week
- Some useful RDKit functions☆213Updated 3 weeks ago
- A python package for chemical space visualization.☆150Updated last year
- Implementations of different GNNs from scratch for chemists☆159Updated this week
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆202Updated 11 months ago
- Scoring of shape and ESP similarity with RDKit☆232Updated 4 months ago
- Community-Maintained Version of mordred☆91Updated last week
- A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.☆157Updated 3 months ago
- RDKit related blog posts, notebooks, and data.☆151Updated last week
- Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.☆177Updated 3 months ago
- A script to run structural alerts using the RDKit and ChEMBL☆153Updated 2 years ago
- Resources, Code, and Other things I use to teach Cheminformatics.☆176Updated last year
- Auto3D generates low-energy conformers from SMILES/SDF☆182Updated 7 months ago
- ai_in_chemistry_workshop☆78Updated last year
- molfeat - the hub for all your molecular featurizers☆220Updated 7 months ago
- ChEMBL database structure pipelines☆229Updated last month
- add-on to plotly which show molecule images on mouseover!☆258Updated last year
- This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…☆89Updated 6 months ago
- Simple package for fast molecular similarity searches☆159Updated 3 months ago
- CReM: chemically reasonable mutations framework☆257Updated 2 weeks ago
- Python for chemoinformatics☆113Updated 4 years ago
- A foundational package for molecular predictive modelling☆94Updated last year
- lwreg is a lightweight registration system for chemical registration and data storage.☆81Updated last month
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆217Updated 3 months ago
- ☆98Updated last year
- BitBIRCH clustering algorithm☆115Updated 2 months ago
- ☆91Updated last year
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆211Updated last year
- Simple RDKit molecule editor GUI using PySide☆166Updated 11 months ago
- active learning for accelerated high-throughput virtual screening☆197Updated last year