☆23May 8, 2026Updated last month
Alternatives and similar repositories for ptm_prototype
Users that are interested in ptm_prototype are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Models trained on the SPICE dataset☆10Sep 23, 2022Updated 3 years ago
- OpenFF NAGL☆21Apr 28, 2026Updated last month
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆25Feb 4, 2026Updated 4 months ago
- Dihedral scanner with wavefront propagation☆37May 3, 2025Updated last year
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆31Sep 27, 2023Updated 2 years ago
- 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.
- Automated tools for submitting molecules to QCFractal☆26May 14, 2026Updated 3 weeks ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Jun 30, 2025Updated 11 months ago
- Optimization of OpenFF parameters using ForceBalance and QCArchive☆12Jul 26, 2021Updated 4 years ago
- ☆27Feb 23, 2026Updated 3 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆78Updated this week
- MDANCE: Hyper-efficient tools to process molecular dynamics simulations.☆143May 8, 2026Updated last month
- ☆11Mar 28, 2026Updated 2 months ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆93Jun 2, 2026Updated last week
- The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.☆12Mar 31, 2026Updated 2 months ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- MDPath - A tool for calculating allosteric communication pathways in proteins by analyzing the mutual information of residue dihedral ang…☆30May 28, 2026Updated last week
- ☆10Oct 27, 2024Updated last year
- High Information Mapper (HiMap), successor of the Lead Optimization Mapper (LOMAP)☆16May 3, 2023Updated 3 years ago
- ☆20Feb 17, 2025Updated last year
- ☆65Dec 10, 2025Updated 5 months ago
- Coarse-grained and Multi-dimensional Data-driven molecular generation (CMD-GEN). This framework bridges three-dimensional ligand-protein …☆17Sep 13, 2025Updated 8 months ago
- Force fields produced by the Open Force Field Initiative☆185May 29, 2026Updated last week
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆172May 22, 2026Updated 2 weeks ago
- ParametrizANI - Fast, Accurate and Free Dihedral Parametrization in the Cloud with TorchANI☆22Jul 28, 2025Updated 10 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)☆32Apr 26, 2023Updated 3 years ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆121May 1, 2026Updated last month
- GatorAffinity: Boosting Protein-Ligand Binding Affinity Prediction with Large-Scale Synthetic Structural Data☆35Apr 10, 2026Updated last month
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆108Jul 5, 2024Updated last year
- ☆26Feb 11, 2026Updated 3 months ago
- Codebase for SigmaDock: Untwisting Molecular Docking with SE(3) Fragmented Diffusion☆85Apr 7, 2026Updated 2 months ago
- Code for running BinderFlow☆66Nov 21, 2025Updated 6 months ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆34Updated this week
- ☆31Mar 11, 2026Updated 2 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- RESP with inter- and intra-molecular constraints in Psi4.☆32May 26, 2023Updated 3 years ago
- The Open Free Energy toolkit☆297Updated this week
- ReaSyn is a model for predicting a molecule's synthesis pathway, reaction steps from building blocks to final product(s), using an encode…☆98Jan 11, 2026Updated 4 months ago
- Python program for modelling and simulating polymers.☆41May 28, 2026Updated last week
- PyRod - Tracing water molecules in molecular dynamics simulations☆59Oct 31, 2025Updated 7 months ago
- Systematic force field optimization.☆164Updated this week
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆49May 22, 2026Updated 2 weeks ago