A C++ library for molecular modelling, cheminformatics and molecular visualization.
☆55Jun 21, 2022Updated 3 years ago
Alternatives and similar repositories for chemkit
Users that are interested in chemkit are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Structure refinement software for total scattering data☆13Mar 18, 2026Updated last week
- Schrodinger-developed 2D Coordinate Generation☆46Jan 15, 2026Updated 2 months ago
- Free Objects for Crystallography : Fox / ObjCryst++☆25Feb 3, 2026Updated last month
- A lightweight generic cheminformatics toolkit☆19Apr 14, 2016Updated 9 years ago
- Pharmacophore tool based on OpenEye toolkits☆10Feb 22, 2016Updated 10 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Common Chemical Libraries☆13Updated this week
- Python/TF1 implementation of DeepAccNet (https://www.biorxiv.org/content/10.1101/2020.07.17.209643v1)☆10Sep 2, 2020Updated 5 years ago
- An experimental project to recompile native chemoinformatics libs into JavaScript.☆17Sep 24, 2025Updated 6 months ago
- chemical graph theory library for JavaScript☆100Updated this week
- CH485 - Artificial Intelligence and Chemistry☆14Jan 1, 2020Updated 6 years ago
- The Biochemical Algorithms Library☆74May 24, 2022Updated 3 years ago
- McDock: Simple Monte Carlo docking algorithm in C++☆11Feb 10, 2017Updated 9 years ago
- Browser plugin-free CIF visualization: comparison of the open-source engines☆22Jul 17, 2020Updated 5 years ago
- Implementation of MOFF force field. Please cite us at Latham, A; Zhang, B J. Chem. Theory Comput. 2021, 17, 3134. (https://pubs.acs.org/d…☆10Jun 16, 2022Updated 3 years ago
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- (inactive) A web application client for chemical data analysis and visualization.☆18Jun 22, 2022Updated 3 years ago
- 2D/3D generation for small compounds☆33Feb 2, 2020Updated 6 years ago
- A chemistry toolkit for Python☆25Oct 22, 2010Updated 15 years ago
- QBMG: Quasi-Biogenic Molecule Generator with Deep Recurrent Network☆19Jan 18, 2019Updated 7 years ago
- The core part of Atomic Charge Calculator III.☆29Updated this week
- Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm☆24Mar 26, 2020Updated 6 years ago
- An OpenSMILES compliant C++ SMILES/SMARTS parser☆15Jul 19, 2015Updated 10 years ago
- Funnel maker is a set of scripts that sets up funnel metadynamics simulations for protein-ligand binding with PLUMED and OpenMM.☆15Jan 3, 2026Updated 2 months ago
- Tool to compute molecular Solvent Excluded Surface meshes on the GPU using CUDA☆15Jun 8, 2024Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆67Feb 1, 2024Updated 2 years ago
- A minimally-tweaked distribution of KaTeX.☆11Jun 7, 2024Updated last year
- ESPHome firmware for the SMARTLIGHT SLWF-01pro☆14May 15, 2023Updated 2 years ago
- Yell is a program for diffuse scattering interpretation using the 3D-∆PDF refinement.☆13Mar 6, 2026Updated 3 weeks ago
- Library for reading and writing chemistry files☆191Jan 23, 2026Updated 2 months ago
- Alchemical mutation scoring map☆41Apr 7, 2022Updated 3 years ago
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Jul 28, 2022Updated 3 years ago
- wxMacMolPlt is a graphical user interface principally for the GAMESS program☆31Jan 3, 2024Updated 2 years ago
- Accelerated molecular crystal structure determination from powder diffraction data☆13Jun 20, 2025Updated 9 months ago
- NordVPN Special Discount Offer • AdSave on top-rated NordVPN 1 or 2-year plans with secure browsing, privacy protection, and support for for all major platforms.
- ☆10Dec 3, 2019Updated 6 years ago
- Simple RDKit molecule editor GUI using PySide☆172Jan 10, 2025Updated last year
- Efficient Sampling of PROTAC-Induced Ternary Complexes☆12Jun 3, 2025Updated 9 months ago
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆13Dec 19, 2017Updated 8 years ago
- NExt generation Analysis Toolbox☆14Oct 18, 2015Updated 10 years ago
- Perception and labelling of stereogenic centres in chemical structures☆20Jan 30, 2024Updated 2 years ago
- Control suite for FPGA based qubit time-series photonics☆14Mar 9, 2023Updated 3 years ago