tricky problems, but smart solutions for Computational Chemistry
☆17Sep 18, 2023Updated 2 years ago
Alternatives and similar repositories for CompChemToolBox
Users that are interested in CompChemToolBox are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Config files for my GitHub profile.☆14Aug 19, 2024Updated last year
- Features Based Conformational Clustering of MD trajectories. See details at:☆10Nov 20, 2025Updated 6 months ago
- Wrapper to protein secondary structure calculation packages☆13Apr 3, 2025Updated last year
- A set of tools for analyzing molecular dynamics simulations☆12May 12, 2026Updated last week
- MaxQuant and Perseus Bug Reporting☆10Mar 19, 2025Updated last year
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- A shiny app for metacell analysis☆10Updated this week
- Official repository for the paper "Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing".☆18Dec 4, 2025Updated 5 months ago
- Development version of the pbctools plugin for VMD.☆17Aug 19, 2025Updated 9 months ago
- This repository hosts scripts related to human biomechanical gait analysis☆12May 16, 2020Updated 6 years ago
- MS-cleavable search engine that enables interactomic analysis by identifying tandem mass spectra of cross-linked peptides.☆25Mar 3, 2026Updated 2 months ago
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Oct 29, 2024Updated last year
- Package to perform minimum-distance distribution analyses of complex solute-solvent interactions☆24Updated this week
- ☆10Feb 20, 2024Updated 2 years ago
- MATLAB pipeline for biomechanical analysis of human movement in remote environments.☆16May 6, 2020Updated 6 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Multi-modal cochlea Images registration, segmentation and analysis☆17Feb 10, 2026Updated 3 months ago
- Automated segmentation of one-dimensional (1D) data☆20Oct 25, 2022Updated 3 years ago
- ☆42Aug 19, 2024Updated last year
- Python/Fortran/Matlab programs to work with finite element analysis data and software (Abaqus)☆20Jan 11, 2015Updated 11 years ago
- Scalable Protein Language Model Finetuning with Distributed Learning and Advanced Training Techniques such as LoRA.☆34Apr 12, 2024Updated 2 years ago
- A pipeline that used ML model based on Rosetta descriptors to predict the binding affinity of protein-protein complexes☆52Oct 27, 2025Updated 6 months ago
- OMNI-P2x: A universal neural network potential for excited states☆14Mar 19, 2026Updated 2 months ago
- This software package simulates the reduction of graphene oxide and calculates the optical response of the generated sp2 domains☆11Dec 22, 2016Updated 9 years ago
- Protein representation and design under a single training scheme☆24Updated this week
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Adaptive string method implementation in AmberTools23 and Amber22☆15Jan 7, 2025Updated last year
- The future of Packmol☆42Mar 4, 2026Updated 2 months ago
- Design data and process for the AdaptyvBio protein design competition☆11Dec 11, 2024Updated last year
- Code for the paper "Antimicrobial resistance prediction in clinical isolates through machine learning on MALDI-TOF mass spectra"☆48Oct 7, 2022Updated 3 years ago
- A python implementation of pdb2oniom for QM/MM (ONIOM) calculations☆12Oct 2, 2025Updated 7 months ago
- Wrapper tool for ancestral sequence and indel reconstruction using IQ-TREE☆12Oct 20, 2025Updated 7 months ago
- Entropy from PDB conformational ensembles☆13Mar 28, 2024Updated 2 years ago
- QM/MM interfacing in Python☆10Feb 12, 2019Updated 7 years ago
- ☆15Apr 13, 2026Updated last month
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆16Apr 16, 2025Updated last year
- composipy is a python library to calculate composite plates using the classical laminate theory. This library is designed to be simple, u…☆45Dec 7, 2025Updated 5 months ago
- The official GitHub repository for the Nature Communications paper "Computational Design of Generalist Cyclopropanases with Stereodiverge…☆15Jan 23, 2026Updated 3 months ago
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆14Jan 6, 2025Updated last year
- DyNoPy☆11Sep 5, 2024Updated last year
- Utility scripts to generate and evaluate parametrically guided beta barrel protein backbone structures.☆14Nov 14, 2025Updated 6 months ago
- ☆13Sep 29, 2023Updated 2 years ago