HFooladi / GNNs-For-ChemistsLinks
Implementations of different GNNs from scratch for chemists
☆161Updated last month
Alternatives and similar repositories for GNNs-For-Chemists
Users that are interested in GNNs-For-Chemists are comparing it to the libraries listed below
Sorting:
- Creating machine learning algorithms from scratch☆19Updated 9 months ago
- Resources, Code, and Other things I use to teach Cheminformatics.☆177Updated last year
- scikit-learn classes for molecular vectorization using RDKit☆200Updated 2 months ago
- Auto3D generates low-energy conformers from SMILES/SDF☆187Updated last week
- BitBIRCH clustering algorithm☆116Updated 3 months ago
- ai_in_chemistry_workshop☆78Updated last year
- Some useful RDKit functions☆214Updated 2 weeks ago
- A Python package for processing molecules with RDKit in scikit-learn☆213Updated this week
- A python package for chemical space visualization.☆150Updated last year
- MDANCE: O(N) clustering for molecular dynamics. Process 1.5M frames in 40min. 8 specialized algorithms.☆98Updated this week
- Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.☆179Updated 4 months ago
- ☆63Updated 10 months ago
- Free Energy Landscape analysis tool.☆28Updated 11 months ago
- This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…☆89Updated 7 months ago
- Scoring of shape and ESP similarity with RDKit☆232Updated 5 months ago
- Pipeline converting PDB files to docking-ready PDBQT format☆21Updated 9 months ago
- binding free energy estimator 2☆137Updated last week
- ☆92Updated last year
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆222Updated last week
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆51Updated last month
- A Python package for calculating molecular features☆216Updated 3 weeks ago
- Benchmark set for relative free energy calculations.☆118Updated last year
- RDKit related blog posts, notebooks, and data.☆152Updated last week
- ☆126Updated last year
- The official repository of Uni-pKa☆92Updated 10 months ago
- ☆100Updated last year
- Thompson Sampling☆79Updated 8 months ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆59Updated 2 months ago
- A script to run structural alerts using the RDKit and ChEMBL☆155Updated 2 years ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆79Updated 2 months ago