A tutorial for 3D computer graphics for bio-molecules and organic molecules
☆28Jan 26, 2025Updated last year
Alternatives and similar repositories for 3DBiomolecules
Users that are interested in 3DBiomolecules are comparing it to the libraries listed below
Sorting:
- Implementations of different GNNs from scratch for chemists☆163Feb 26, 2026Updated last week
- Ready-To-Use Pymol Plugin for Docking and Minimization☆12Nov 15, 2025Updated 3 months ago
- ☆14Dec 31, 2024Updated last year
- LillyMol Public Code☆16Updated this week
- Interactive plotting of data annotated with molecule structures.☆12Nov 30, 2023Updated 2 years ago
- Fast Molecular Property Prediction with mordredcommunity☆58Dec 12, 2025Updated 2 months ago
- This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…☆90Jun 3, 2025Updated 9 months ago
- A simple Python package to visualize and explain RDKit SlogP_VSA, SMR_VSA, EState_VSA, VSA_EState descriptor and atomic contributions☆12Jan 15, 2026Updated last month
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Feb 24, 2022Updated 4 years ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆39Nov 5, 2025Updated 4 months ago
- AbBiBench (Antibody Binding Benchmarking), a benchmarking framework for optimizing antibody binding affinity.☆36Oct 13, 2025Updated 4 months ago
- Pipeline converting PDB files to docking-ready PDBQT format☆21Apr 23, 2025Updated 10 months ago
- A collections of scripts for working molecular dynamics simulations☆45Feb 6, 2026Updated last month
- Code for extrapolation in materials property prediction as proposed in "Known Unknowns: Out-of-Distribution Property Prediction in Materi…☆33Jan 16, 2026Updated last month
- An introduction to machine learning for chemical property prediction☆21Dec 28, 2018Updated 7 years ago
- Code for paper: "Removing Biases from Molecular Representations via Information Maximization"☆20Apr 4, 2024Updated last year
- https://arxiv.org/abs/2102.11439☆21Apr 13, 2021Updated 4 years ago
- MBINF Introduction to Python Workshop 2024☆24Sep 6, 2024Updated last year
- ☆21Dec 11, 2024Updated last year
- A meticulously curated resource list focused on computational methods for drug discovery.☆99Nov 15, 2025Updated 3 months ago
- Language models for drug discovery using torchrl☆115Sep 16, 2025Updated 5 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆71Nov 10, 2025Updated 3 months ago
- Danny Ma's 8 Week SQL Challenge Best Solutions on the Internet☆16Sep 20, 2024Updated last year
- AqSolDB: A curated aqueous solubility dataset contains 9.982 unique compounds.☆29Apr 18, 2020Updated 5 years ago
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Nov 12, 2022Updated 3 years ago
- PyPEF – Pythonic Protein Engineering Framework☆25Sep 20, 2025Updated 5 months ago
- Ligand-Protein Interaction Mapping☆81May 1, 2025Updated 10 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Feb 16, 2026Updated 3 weeks ago
- A Python package for processing molecules with RDKit in scikit-learn☆215Updated this week
- Tool to predict water molecules placement and energy in ligand binding sites☆35Sep 16, 2025Updated 5 months ago
- ☆30Feb 6, 2026Updated last month
- Open-source tool to generate 3D-ready small molecules for virtual screening☆79Nov 18, 2025Updated 3 months ago
- Shiny app to easily create publishable plots for scientific papers☆39Aug 9, 2025Updated 7 months ago
- StarGazer is a tool designed for rapidly assessing drug repositioning opportunities. It combines multi-source, multi-omics data with a no…☆35Aug 14, 2023Updated 2 years ago
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆270Feb 22, 2026Updated 2 weeks ago
- Code Space of SynLlama☆46Dec 16, 2025Updated 2 months ago
- Quick mapping of Uniprot sequences to PDB structures☆36Apr 1, 2025Updated 11 months ago
- Starting point for GNN research projects: implementation of baseline GNNs on standard datasets together with hyperparameter tuning and ev…☆10Jun 11, 2024Updated last year
- ☆37Jun 4, 2024Updated last year