Sulstice / Cheminformatics-Teaching-MaterialLinks
Resources, Code, and Other things I use to teach Cheminformatics.
☆163Updated 7 months ago
Alternatives and similar repositories for Cheminformatics-Teaching-Material
Users that are interested in Cheminformatics-Teaching-Material are comparing it to the libraries listed below
Sorting:
- Implementations of different GNNs from scratch for chemists☆138Updated last month
- This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…☆81Updated last month
- A python package for chemical space visualization.☆145Updated 6 months ago
- Creating machine learning algorithms from scratch☆18Updated 2 months ago
- Some useful RDKit functions☆195Updated last week
- scikit-learn classes for molecular vectorization using RDKit☆192Updated last month
- Scoring of shape and ESP similarity with RDKit☆221Updated 3 months ago
- Compilation of chemoinformatics and machine learning techniques☆59Updated last year
- Auto3D generates low-energy conformers from SMILES/SDF☆172Updated last month
- Python for chemoinformatics☆113Updated 4 years ago
- RDKit related blog posts, notebooks, and data.☆141Updated this week
- ai_in_chemistry_workshop☆77Updated 9 months ago
- Pipeline converting PDB files to docking-ready PDBQT format☆19Updated 2 months ago
- A Python package for processing molecules with RDKit in scikit-learn☆198Updated this week
- A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.☆150Updated 10 months ago
- De Novo Drug Design with RNNs and Transformers☆145Updated 7 months ago
- ☆125Updated last year
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆151Updated last week
- binding free energy estimator 2☆120Updated last month
- OpenMM tutorial for the MSBS course☆166Updated this week
- OFFICIAL: AnteChamber PYthon Parser interfacE☆231Updated last month
- BitBIRCH clustering algorithm☆89Updated last month
- EPFL CH-457 "AI for chemistry"☆192Updated 2 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆125Updated this week
- ☆91Updated 3 years ago
- Simple RDKit molecule editor GUI using PySide☆154Updated 6 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆189Updated 5 months ago
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆111Updated 2 weeks ago
- Example implementations of common machine learning projects in chemistry.☆172Updated 10 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