maestro file parser
☆28Mar 10, 2026Updated last week
Alternatives and similar repositories for maeparser
Users that are interested in maeparser are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Schrodinger-developed 2D Coordinate Generation☆46Jan 15, 2026Updated 2 months ago
- Perception and labelling of stereogenic centres in chemical structures☆20Jan 30, 2024Updated 2 years ago
- The pure C++ implementation of the MMTF API, decoder and encoder.☆21Nov 14, 2023Updated 2 years ago
- Times Square Sampling☆12Feb 24, 2023Updated 3 years ago
- Some collected tools for molecular simulation pipelines☆44Aug 18, 2018Updated 7 years ago
- Name Reaction Ontology☆47Jan 26, 2026Updated last month
- Automated analysis of LCMS data for high throughput chemistry experiments☆23Dec 15, 2025Updated 3 months ago
- Computes a molecular graph for protein structures.☆59Mar 16, 2026Updated last week
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆342Updated this week
- Extensions to the Waf build system☆19Nov 5, 2025Updated 4 months ago
- This repo is outdated. Please use https://github.com/pylelab/USalign instead☆17May 26, 2021Updated 4 years ago
- Benchmark set for relative free energy calculations.☆120May 22, 2024Updated last year
- Pymol ScrIpt COllection (PSICO)☆65Mar 13, 2026Updated last week
- The public versio☆84Jun 26, 2023Updated 2 years ago
- WebGL engine for (big) data visualization.☆30Oct 26, 2023Updated 2 years ago
- Torsion Angular Bin Strings: Quantifying flexibility by introducing a discrete vector representation of a conformer's dihedral angles to …☆16Jan 30, 2026Updated last month
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…☆24Nov 6, 2025Updated 4 months ago
- Extended XYZ specification and parsers☆24Nov 1, 2025Updated 4 months ago
- Visual Interactive Analysis of Molecular Dynamics☆319Updated this week
- NSU bioinformatics Python course☆13Sep 24, 2024Updated last year
- 3D molecular fingerprints☆141Feb 4, 2025Updated last year
- Given an RDKit molecule that does not sanitise, correct it until it does☆44Apr 5, 2024Updated last year
- nimble aligner that will map your reads to the references on a laptop☆11Jun 29, 2017Updated 8 years ago
- Schrödinger 2D Sketcher☆24Updated this week
- Disordered protein ensemble prediction☆13Feb 19, 2026Updated last month
- A simple numpad PCB☆11May 27, 2019Updated 6 years ago
- Structure-informed machine learning for kinase modeling☆62Updated this week
- Efficiently calculate 3D-features for quantitative structure-activity relationship approaches.☆72Feb 1, 2024Updated 2 years ago
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆42Jan 29, 2026Updated last month
- Trusted force field files for gromacs☆70Oct 31, 2024Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆46Jan 27, 2022Updated 4 years ago
- Protein interaction calculator☆13Feb 11, 2025Updated last year
- Materials from the 2016 RDKit UGM☆41Jan 9, 2017Updated 9 years ago
- Python rich client for visual protein Sequence to Structure Analysis☆19Mar 13, 2026Updated last week
- Quantum to Molecular Mechanics (Q2MM)☆26Feb 10, 2026Updated last month
- Drug-Likeness☆16Dec 11, 2022Updated 3 years ago
- An efficient method for the conversion from internal to Cartesian coordinates that utilizes the platform-agnostic JAX Python library.☆20Jun 12, 2024Updated last year
- ☆103Feb 15, 2024Updated 2 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆188Jan 22, 2026Updated 2 months ago