Alexandria Chemistry Toolkit
☆16Mar 17, 2026Updated this week
Alternatives and similar repositories for ACT
Users that are interested in ACT are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆13Sep 27, 2024Updated last year
- Ready-To-Use Pymol Plugin for Docking and Minimization☆12Nov 15, 2025Updated 4 months ago
- Tools for molecular Docking☆27Jul 24, 2025Updated 7 months ago
- Histidine Protonation State Optimizer for setting up MD simulations based on semi-empirical QM resonance☆20Mar 6, 2026Updated 2 weeks ago
- Creating machine learning algorithms from scratch☆19Apr 15, 2025Updated 11 months ago
- C++ Library for Electrostatics☆20Sep 19, 2025Updated 6 months ago
- In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them☆32Feb 17, 2025Updated last year
- Command line tool providing BOSS generated OPLS-AA/CM1A(-LBCC) parameters for organic molecules and ligands.☆11Oct 5, 2017Updated 8 years ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆39Nov 5, 2025Updated 4 months ago
- TabMap for high-performance tabular data analysis - Nature BME☆19Jan 8, 2025Updated last year
- PandaDock: Physics based Molecular Docking with GNN Scoring☆95Feb 25, 2026Updated 3 weeks ago
- Notebooks and environment set up for IQB 2024 workshop - Python for Molecular Docking☆76Dec 30, 2024Updated last year
- Google Colaboratory Notebooks for Computational Biochemistry☆21Jun 15, 2025Updated 9 months ago
- Data Viewer GUI written in python, wxpython and matplotlib☆17Jul 10, 2025Updated 8 months ago
- OpenMM plugin to interface with XTB☆20Nov 5, 2025Updated 4 months ago
- A Generalised workflow for obtaining protein and peptide molecular structures, docking the peptide into the protein and running a molecul…☆15Jan 1, 2025Updated last year
- Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates☆187Dec 19, 2025Updated 3 months ago
- DockCADD An automated computational framework for molecular docking☆15Mar 9, 2025Updated last year
- A lightweight, single header OpenGL engine.☆15Sep 6, 2025Updated 6 months ago
- Python code for learning Molecular Dynamics simulations☆53Dec 4, 2020Updated 5 years ago
- A tool to compare two CSV files of SMILES strings, find overlapping compounds by InChIKey prefix, and generate an HTML visualization of …☆16Apr 20, 2025Updated 11 months ago
- Dock organometallic compounds to proteins/DNA/biomolecules☆20May 26, 2025Updated 9 months ago
- A library that enables code interoperability via the MolSSI Driver Interface.☆35Jan 29, 2026Updated last month
- A comprehensive Model Context Protocol (MCP) server providing advanced access to the ChEMBL chemical database.☆78Dec 21, 2025Updated 3 months ago
- A meticulously curated resource list focused on computational methods for drug discovery.☆99Nov 15, 2025Updated 4 months ago
- ☆14May 15, 2024Updated last year
- Molecular conformer generation using enhanced sampling methods☆20Jul 28, 2025Updated 7 months ago
- A PyMOL plugin with accompanying Docker image for kinase inhibitor binding and affinity prediction☆12Jun 3, 2024Updated last year
- Duolingo Notes can help the duolingo users save notes during learning.☆13Jun 18, 2014Updated 11 years ago
- Some notes (cookbook) for pyMol. Protein Crystallography course.☆15Jun 19, 2021Updated 4 years ago
- Going through a setting up a basic cheminformatics pipeline for the target EGFR☆19Apr 1, 2025Updated 11 months ago
- End-to-end ML workflow based on the talk I gave in CHE596.☆12Jul 26, 2024Updated last year
- Quantum-mechanical molecular representations☆28Jan 27, 2026Updated last month
- Molecular Dynamics for Experimentalists☆65Nov 18, 2025Updated 4 months ago
- The gmx_rrcs script is designed to calculate the residues-residues contact scores (rrcs) from a trajectory file generated by GROMACS.☆18Jun 16, 2025Updated 9 months ago
- ☆20Oct 9, 2025Updated 5 months ago
- ☆13Jul 25, 2025Updated 7 months ago
- A toolkit developed to predict and analyze PROTAC-mediated ternary complexes using AlphaFold3 and Boltz-1.☆41Jul 17, 2025Updated 8 months ago
- ☆13Jan 5, 2026Updated 2 months ago