Modern and fast molecular analysis and modeling library for C++ and Python
☆38Apr 21, 2025Updated last year
Alternatives and similar repositories for pteros
Users that are interested in pteros are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- python interface to tetgen☆10Dec 13, 2023Updated 2 years ago
- a python package for the interfacial analysis of molecular simulations☆98Sep 11, 2026Updated last week
- Interface for Non-Adiabatic Quantum mechanics/molecular mechanics in Solvent☆10Feb 10, 2026Updated 7 months ago
- WaterDock-2.0 implementation with Akshay Sridhar☆22Nov 2, 2023Updated 2 years ago
- ☆16May 11, 2016Updated 10 years ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Graph Inference on MoLEcular Topology☆26Mar 25, 2023Updated 3 years ago
- GridMAT-MD membrane analysis program☆26Sep 15, 2018Updated 8 years ago
- Auto-differentiated descriptors using Enzyme☆12Apr 2, 2025Updated last year
- Script to check required packages for Schrödinger suite on Linux machine☆13Updated this week
- Convenience functions for VMD-TCL scripting☆14Apr 3, 2026Updated 5 months ago
- [WIP] Classical atomistic simulation engine with a focus on user-friendliness and extensibility☆11Aug 8, 2023Updated 3 years ago
- atomes: codeblocks dev files☆16Updated this week
- ☆12Mar 7, 2022Updated 4 years ago
- Training Neural Network potentials through customizable routines in JAX.☆73Updated this week
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆15Dec 17, 2024Updated last year
- Fast PBC wrapping and unwrapping for VMD☆28Nov 25, 2024Updated last year
- Main code repository for the PLUMED-GUI plugin for VMD☆17Jan 22, 2026Updated 7 months ago
- Gromacs topology template generator☆16Jul 15, 2021Updated 5 years ago
- OMNI-P2x: A universal neural network potential for excited states☆16Mar 19, 2026Updated 6 months ago
- ☆19Jul 8, 2022Updated 4 years ago
- ☆13Jul 17, 2025Updated last year
- A swiss army knife to generate proton-disordered ice structures.☆82Aug 25, 2026Updated 3 weeks ago
- Data projects in relation to psychedelics therapeutic research☆14Feb 17, 2023Updated 3 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…☆49Aug 19, 2024Updated 2 years ago
- Reads Gromacs EDR file to populate a pandas dataframe☆34Oct 12, 2025Updated 11 months ago
- Analysing trajectories with chemfiles☆13Jan 6, 2023Updated 3 years ago
- A Program for Molecular Structure and Topology Generation of Polymer-Grafted Hybrid Nanostructures☆12Jun 17, 2026Updated 3 months ago
- MolSurfComp is a Matlab package for molecular surface computation, in particular, for the solvent excluded surface (SES). It allows to co…☆10Feb 1, 2021Updated 5 years ago
- A general forcefield for phonon properties of metal-organic frameworks☆13Sep 13, 2020Updated 6 years ago
- Open source library to work with molecular systems☆14Updated this week
- Generate customized voxel representations of protein-ligand complexes using GPU.☆11Sep 8, 2025Updated last year
- Deep Boosted Molecular Dynamics☆13Aug 27, 2024Updated 2 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.
- molecule design for fluorescence☆12Nov 22, 2021Updated 4 years ago
- Implements the blood brain barrier score described in: J. Med. Chem. 2019, 62, 21, 9824-9836 (https://doi.org/10.1021/acs.jmedchem.9b0122…☆14Sep 27, 2020Updated 5 years ago
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆387Jul 31, 2026Updated last month
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆40Aug 14, 2026Updated last month
- Computing representations for atomistic machine learning☆83Jul 22, 2026Updated last month
- ☆13Mar 21, 2021Updated 5 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Jan 2, 2021Updated 5 years ago