☆23Apr 3, 2026Updated this week
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☆20Updated this week
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆25Feb 4, 2026Updated 2 months ago
- Dihedral scanner with wavefront propagation☆35May 3, 2025Updated 11 months ago
- 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
- 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.
- Automated tools for submitting molecules to QCFractal☆27Updated this week
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Jun 30, 2025Updated 9 months ago
- Optimization of OpenFF parameters using ForceBalance and QCArchive☆11Jul 26, 2021Updated 4 years ago
- ☆25Feb 23, 2026Updated last month
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆75Mar 30, 2026Updated last week
- MDANCE: O(N) clustering for molecular dynamics. Process 1.5M frames in 40min. 8 specialized algorithms.☆111Feb 17, 2026Updated last month
- ☆11Mar 28, 2026Updated last week
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆91Mar 31, 2026Updated last week
- The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.☆12Mar 31, 2026Updated last week
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- MDPath - A tool for calculating allosteric communication pathways in proteins by analyzing the mutual information of residue dihedral ang…☆29Mar 25, 2026Updated 2 weeks ago
- High Information Mapper (HiMap), successor of the Lead Optimization Mapper (LOMAP)☆16May 3, 2023Updated 2 years ago
- ☆19Feb 17, 2025Updated last year
- ☆64Dec 10, 2025Updated 3 months ago
- Coarse-grained and Multi-dimensional Data-driven molecular generation (CMD-GEN). This framework bridges three-dimensional ligand-protein …☆16Sep 13, 2025Updated 6 months ago
- Force fields produced by the Open Force Field Initiative☆181Mar 27, 2026Updated last week
- ParametrizANI - Fast, Accurate and Free Dihedral Parametrization in the Cloud with TorchANI☆22Jul 28, 2025Updated 8 months ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆165Apr 1, 2026Updated last week
- Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)☆32Apr 26, 2023Updated 2 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- Automated Adaptive Absolute alchemical Free Energy calculator☆115Feb 9, 2026Updated 2 months ago
- GatorAffinity: Boosting Protein-Ligand Binding Affinity Prediction with Large-Scale Synthetic Structural Data☆28Dec 5, 2025Updated 4 months ago
- ☆26Feb 11, 2026Updated last month
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆106Jul 5, 2024Updated last year
- ReaSyn is a model for predicting a molecule's synthesis pathway, reaction steps from building blocks to final product(s), using an encode…☆90Jan 11, 2026Updated 2 months ago
- Code for running BinderFlow☆64Nov 21, 2025Updated 4 months ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆35Mar 31, 2026Updated last week
- ☆31Mar 11, 2026Updated 3 weeks ago
- RESP with inter- and intra-molecular constraints in Psi4.☆32May 26, 2023Updated 2 years ago
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- The Open Free Energy toolkit☆269Apr 3, 2026Updated last week
- Python program for modelling and simulating polymers.☆41Feb 24, 2026Updated last month
- PyRod - Tracing water molecules in molecular dynamics simulations☆57Oct 31, 2025Updated 5 months ago
- Systematic force field optimization.☆158Updated this week
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆47Mar 31, 2026Updated last week
- ☆72Jan 23, 2026Updated 2 months ago
- An automated framework for generating optimized partial charges for molecules☆40Mar 27, 2026Updated last week