molcrafts-molrs
Python bindings for the molrs molecular modeling toolkit.
Install with pip install molcrafts-molrs and import molrs. Full docs:
https://docs.molcrafts.org/molrs/.
Install
pip install molcrafts-molrs
Requires Python 3.12+.
Quick start
import molrs
# SMILES → atomistic graph (class API under molrs.io)
mol = molrs.io.SmilesIR("CCO").to_atomistic()
# 3D coordinates
from molrs.conformer import Conformer
mol, report = Conformer().generate(mol)
# Force field: typify → pairs → potentials
from molrs.ff import MMFF94Typifier, extract_coords, intramolecular_pairs
typifier = MMFF94Typifier()
typed = typifier.typify(mol)
frame = typed.to_frame()
ff = typifier.forcefield()
frame["pairs"] = intramolecular_pairs(frame, ff)
pots = ff.to_potentials(frame)
coords = extract_coords(frame)
energy, forces = pots.calc_energy_forces(coords)
assert forces.shape == (frame["atoms"].nrows, 3)
Package layout
| Import | Owns |
|---|---|
molrs (top level) |
Core: Frame, Block, Atomistic, Box, neighbors, … |
molrs.io |
Readers/writers, SmilesIR |
molrs.ff |
Force fields, typifiers, potentials |
molrs.compute |
RDF, MSD, transport, dielectric, … |
molrs.conformer |
3D generation |
molrs.perceive |
Rings / aromaticity builder |
Users of analysis APIs: analysis time is fs (LAMMPS real). MSD needs
unwrapped coordinates. VACF is the unbiased (C(\tau)) used for Green–Kubo D
and VDOS.
Development
maturin develop --release
pytest -q
Metadata
Release files for molcrafts-molrs 0.14.0
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Built distributions (wheels)
| File | Reset | |||
|---|---|---|---|---|
| molcrafts_molrs-0.14.0-cp312-abi3-win_amd64.whl | CPython 3.12 | abi3 | Windows x86-64 | Details |
| molcrafts_molrs-0.14.0-cp312-abi3-pyemscripten_2026_0_wasm32.whl | CPython 3.12 | abi3 | PyEmscripten 2026.0+ WebAssembly | Details |
| molcrafts_molrs-0.14.0-cp312-abi3-manylinux_2_28_aarch64.whl | CPython 3.12 | abi3 | Linux glibc 2.28+ ARM64 | Details |
| molcrafts_molrs-0.14.0-cp312-abi3-manylinux_2_17_x86_64.manylinux2014_x86_64.whl | CPython 3.12 | abi3 | Linux glibc 2.17+ x86-64 | Details |
| molcrafts_molrs-0.14.0-cp312-abi3-macosx_11_0_arm64.whl | CPython 3.12 | abi3 | macOS 11.0+ ARM64 | Details |
| molcrafts_molrs-0.14.0-cp312-abi3-macosx_10_12_x86_64.whl | CPython 3.12 | abi3 | macOS 10.12+ x86-64 | Details |
Total release size: 41.4 MB
Release files / molcrafts_molrs-0.14.0-cp312-abi3-win_amd64.whl
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| Size | 8.4 MB |
| Tags | CPython 3.12 Windows x86-64 abi3 |
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