HFooladi / GNNs-For-ChemistsLinks
Implementations of different GNNs from scratch for chemists
☆149Updated 3 weeks ago
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:
- scikit-learn classes for molecular vectorization using RDKit☆193Updated last month
- BitBIRCH clustering algorithm☆102Updated 2 weeks ago
- A python package for chemical space visualization.☆148Updated 9 months ago
- Creating machine learning algorithms from scratch☆18Updated 5 months ago
- This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…☆85Updated 4 months ago
- A Python package for processing molecules with RDKit in scikit-learn☆206Updated this week
- Auto3D generates low-energy conformers from SMILES/SDF☆180Updated 4 months ago
- ai_in_chemistry_workshop☆78Updated last year
- Some useful RDKit functions☆203Updated 2 weeks ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆47Updated last month
- MDANCE is a flexible n-ary clustering package for all applications.☆79Updated this week
- Resources, Code, and Other things I use to teach Cheminformatics.☆168Updated 9 months ago
- Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.☆166Updated 2 weeks ago
- ☆58Updated 6 months ago
- ☆95Updated last year
- Scoring of shape and ESP similarity with RDKit☆226Updated last month
- ☆88Updated last year
- Pipeline converting PDB files to docking-ready PDBQT format☆21Updated 5 months ago
- The Free Energy Landscape Analysis tool offers a comprehensive suite for analyzing and visualizing the free energy landscape derived from…☆25Updated 7 months ago
- The official repository of Uni-pKa☆79Updated 6 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆129Updated last month
- A script to run structural alerts using the RDKit and ChEMBL☆147Updated 2 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆72Updated 6 months ago
- ☆125Updated last year
- binding free energy estimator 2☆128Updated this week
- RDKit related blog posts, notebooks, and data.☆143Updated last week
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆198Updated 8 months ago
- Benchmark set for relative free energy calculations.☆116Updated last year
- QSARtuna: QSAR model building with the optuna framework☆138Updated 11 months ago
- ☆67Updated 2 years ago