molcrafts-molrs

PyPI

Python bindings for the molrs molecular modeling toolkit.

This package is the first public preview of the Python API. Install with pip install molcrafts-molrs and import it as molrs.

Full documentation lives at https://docs.molcrafts.org/molrs/. The Python API reference is rendered at https://docs.molcrafts.org/molrs/reference/python/.

Install

pip install molcrafts-molrs

Quick start

import numpy as np
import molrs

# Parse SMILES and generate 3D coordinates
ir = molrs.parse_smiles("CCO")
mol = ir.to_atomistic()
result = molrs.generate_3d(mol, molrs.EmbedOptions(speed="fast", seed=42))
frame = result.mol.to_frame()

# Build a system from scratch
frame = molrs.Frame()
atoms = molrs.Block()
atoms.insert("x", np.array([0.0, 0.96, -0.24], dtype=np.float64))
atoms.insert("y", np.array([0.0, 0.0, 0.93], dtype=np.float64))
atoms.insert("z", np.zeros(3, dtype=np.float64))
atoms.insert("element", ["O", "H", "H"])
frame["atoms"] = atoms

Support

  • Python 3.9+
  • pip install molcrafts-molrs
  • import molrs
  • Offline API help is available with help(molrs.Frame) and related symbols

API

Data model

  • Frame — dict-like container of named Blocks + optional Box
  • Block — column store backed by numpy arrays
  • Box — simulation box with periodic boundaries

I/O

  • molrs.read_pdb(path) / molrs.read_xyz(path) → Frame
  • molrs.parse_smiles(smiles) → SmilesIR → .to_frame()

Neighbor search and analysis

nq = molrs.NeighborQuery(box, positions, cutoff=5.0)
nlist = nq.query_self()

from molrs.compute.density import RDF
rdf = RDF(100, 5.0)
result = rdf.compute(frame, nlist)

Force field

typifier = molrs.MMFF94Typifier()
potentials = typifier.build(atomistic)

Development

maturin build
pip install target/wheels/*.whl
pytest -q
Component Version
Python 3.9+
PyO3 Managed by molrs-python/Cargo.toml
maturin 1.x

License

BSD-3-Clause

Project links

Data verified by PyPI on Jul 31, 2026
Data provided by the project maintainers, verified at the time the release was uploaded to PyPI.

Key dates

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  • Released:
Newer release available (0.13.2)

Owner

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GitHub Statistics

Data verified by PyPI on Jul 31, 2026
The GitHub source repository was provided by the project maintainers and verified by PyPI at the time of upload. Stars, forks, and open issues/PRs are derived from that repository and have not been independently verified.

License expression

BSD-3-Clause
View SPDX License List

Requires

Python >=3.12

Provides Extra

dev doc

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