HFooladi / GNNs-For-ChemistsLinks
Implementations of different GNNs from scratch for chemists
☆138Updated 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:
- This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…☆81Updated 3 weeks ago
- Some useful RDKit functions☆185Updated last week
- A python package for chemical space visualization.☆145Updated 6 months ago
- BitBIRCH clustering algorithm☆84Updated 3 weeks ago
- ☆88Updated last year
- Auto3D generates low-energy conformers from SMILES/SDF☆171Updated last month
- binding free energy estimator 2☆119Updated 3 weeks ago
- Scoring of shape and ESP similarity with RDKit☆218Updated 3 months ago
- Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.☆131Updated this week
- MDANCE is a flexible n-ary clustering package for all applications.☆62Updated last month
- Creating machine learning algorithms from scratch☆18Updated 2 months ago
- ☆51Updated 3 months ago
- ☆91Updated 3 years ago
- ai_in_chemistry_workshop☆77Updated 9 months ago
- scikit-learn classes for molecular vectorization using RDKit☆191Updated 2 weeks ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆31Updated last week
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆77Updated 2 years ago
- Benchmark set for relative free energy calculations.☆107Updated last year
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆124Updated 3 months ago
- Thompson Sampling☆69Updated last month
- ☆75Updated last year
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆188Updated last month
- ☆80Updated 10 months ago
- Kinase-focused fragment library☆65Updated this week
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆188Updated 5 months ago
- The Free Energy Landscape Analysis tool offers a comprehensive suite for analyzing and visualizing the free energy landscape derived from…☆21Updated 4 months ago
- A script to run structural alerts using the RDKit and ChEMBL☆144Updated last year
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆69Updated 3 months ago
- Pipeline converting PDB files to docking-ready PDBQT format☆17Updated 2 months ago
- ☆65Updated last year