A python class for building a ZMatrix from a RDKit molecule. We can also do coordinate transformations between ZMatrix and Cartesian space!
☆15Jun 19, 2023Updated 3 years ago
Alternatives and similar repositories for r2z
Users that are interested in r2z are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆11Aug 11, 2016Updated 10 years ago
- Open-source DUck (Dynamic Undocking)☆13Dec 5, 2025Updated 10 months ago
- DFTB parameter optimization tools☆12Oct 5, 2023Updated 3 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 class for conversion between zmatrices and cartesian coordinates☆36May 5, 2020Updated 6 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- ☆23Mar 2, 2026Updated 7 months ago
- Book on Chemical Reactions and Dynamical Systems☆15Apr 11, 2023Updated 3 years ago
- ☆15Jul 26, 2026Updated 3 months ago
- Tool for the canonicalization of Polymer SMILES (P🙂) strings☆37Sep 3, 2024Updated 2 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆34May 15, 2026Updated 5 months ago
- Benchmarks for OpenFF protein force fields☆11Oct 15, 2026Updated 2 weeks ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆31Feb 18, 2026Updated 8 months ago
- RESP with inter- and intra-molecular constraints in Psi4.☆33May 26, 2023Updated 3 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.
- Pulls all geometry information from cccbdb.nist.gov for the specified chemical formula☆10Aug 6, 2017Updated 9 years ago
- The GB99dms implicit solvent force field for proteins, plus scripts and data☆27Sep 19, 2025Updated last year
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Jul 4, 2026Updated 3 months ago
- EChemDID and various USER packages for LAMMPS.☆11Jan 20, 2023Updated 3 years ago
- Flexible storage of chemical topology for molecular simulation☆75Oct 20, 2026Updated last week
- New implementation of `Topology.from_pdb`☆12Updated this week
- A repository for the final project implementing/applying Boltzmann generators for Computational Statistical Physics (PHYS 7810) at CU Bou…☆26Sep 21, 2022Updated 4 years ago
- Repo to host book about Lagrangian Descriptors technique☆16Jul 6, 2023Updated 3 years ago
- ☆13Nov 26, 2024Updated last year
- 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.
- A Python package for advanced processing and combinatorial analysis of spectroscopy data.☆18Sep 7, 2024Updated 2 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆43Updated this week
- Computational chemistry benchmark data sets for non-covalent interactions☆30Jan 13, 2025Updated last year
- Some notes (cookbook) for pyMol. Protein Crystallography course.☆17Jun 19, 2021Updated 5 years ago
- Standalone charge assignment from Espaloma framework.☆49Updated this week
- A python utility to convert between XYZ and Z-matrix geometries.☆44Jul 21, 2022Updated 4 years ago
- A Python library for transforming structures by performing atomic substitutions.☆12Jul 9, 2018Updated 8 years ago
- This is a mirror. See https://gitlab.com/team-parker/mudslide for development☆20May 23, 2026Updated 5 months ago
- Bringing TOML blooms to JSON land☆10Oct 8, 2026Updated 3 weeks ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- A Python wrapper around Bacting (https://github.com/BlueObelisk/bacting)☆12Apr 24, 2026Updated 6 months ago
- Fortran port of the Bessels.jl repository☆12Jun 10, 2026Updated 4 months ago
- ☆25Mar 12, 2026Updated 7 months ago
- A python implementation of pdb2oniom for QM/MM (ONIOM) calculations☆12Oct 2, 2025Updated last year
- Functions for analyzing molecular simulations according to scattering experiments☆10Aug 20, 2021Updated 5 years ago
- Codata constants for Fortran, C and Python.☆10Updated this week
- 🏷️ Unified access to biomedical ontologies☆12Aug 13, 2026Updated 2 months ago