Interactive plotting of data annotated with molecule structures.
☆12Nov 30, 2023Updated 2 years ago
Alternatives and similar repositories for plotmol
Users that are interested in plotmol are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Differentiably evaluate energies using SMIRNOFF force fields☆20Oct 5, 2026Updated 3 weeks ago
- Optimize classical force field parameters against reference data☆12Oct 19, 2026Updated last week
- Reference implementation for the Balsa molecular line notation.☆21Apr 18, 2024Updated 2 years ago
- An automated framework for generating optimized partial charges for molecules☆40Updated this week
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆26Jul 17, 2026Updated 3 months ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- PEACE: Protomer Enumerator & Automatic Calculator for Energies☆13Oct 16, 2026Updated last week
- Automated tools for submitting molecules to QCFractal☆27Oct 6, 2026Updated 3 weeks ago
- A common units module for the OpenFF software stack☆10Oct 19, 2026Updated last week
- Garnet biomolecular force field☆13Sep 18, 2026Updated last month
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆10Apr 9, 2024Updated 2 years ago
- Dihedral scanner with wavefront propagation☆38May 3, 2025Updated last year
- Automatically prepare structures from the PDB for molecular dynamics simulation☆14Oct 19, 2026Updated last week
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆42Sep 21, 2026Updated last month
- Absolute solvation free energy calculations with OpenFF and OpenMM☆34Dec 1, 2024Updated last year
- 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.
- Plugins to enable using custom functional forms in SMIRNOFF based force fields☆11Updated this week
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆25Oct 5, 2026Updated 3 weeks ago
- Fragment molecules for quantum mechanics torsion scans☆49Oct 6, 2026Updated 3 weeks ago
- Endstate corrections from MM to QML potential☆15Feb 28, 2024Updated 2 years ago
- ☆12Mar 2, 2022Updated 4 years ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆97Updated this week
- ☆32Oct 19, 2023Updated 3 years ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆31Sep 27, 2023Updated 3 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆61Oct 13, 2026Updated 2 weeks 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.
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆36Oct 20, 2026Updated last week
- Bayesian Multistate Bennett Acceptance Ratio Method☆16Oct 16, 2026Updated last week
- ☆22Updated this week
- Protein-ligand unified metrics benchmark (PLUMB): dataset to benchmark force field and free energy methods☆12Aug 13, 2026Updated 2 months ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30May 12, 2022Updated 4 years ago
- Probabilistic Inference for NOvel Therapeutics☆15Feb 5, 2022Updated 4 years ago
- Hückel model + JAX☆14Oct 13, 2022Updated 4 years ago
- A library to align rigid molecules and clusters☆13Oct 16, 2026Updated last week
- RESP with inter- and intra-molecular constraints in Psi4.☆33May 26, 2023Updated 3 years 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.
- ☆28Jun 2, 2026Updated 4 months ago
- Fast Molecular Property Prediction with mordredcommunity☆62Dec 12, 2025Updated 10 months ago
- Molecular dimers☆11Jul 14, 2025Updated last year
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆14Apr 19, 2021Updated 5 years ago
- General Python utilities commonly used in the RXN universe☆11Feb 13, 2024Updated 2 years ago
- The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.☆13Mar 31, 2026Updated 6 months ago
- A comprehensive toolkit for predicting free energies☆62Jan 10, 2025Updated last year