This release is a pre-release and may not be stable for production use.
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 (0.12 surface)
import numpy as np
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 = Conformer().generate(mol)
# Force field: typify → pairs → potentials (no typifier.build())
from molrs.ff import MMFF94Typifier, extract_coords, intramolecular_pairs
typed = MMFF94Typifier().typify(mol)
frame = typed.to_frame()
frame["pairs"] = intramolecular_pairs(frame)
pots = MMFF94Typifier().forcefield().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-nightly 0.14.0.dev202608281251
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Built distributions (wheels)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| molcrafts_molrs_nightly-0.14.0.dev202608281251-cp312-abi3-win_amd64.whl | CPython 3.12 | abi3 | Windows x86-64 | Details |
| molcrafts_molrs_nightly-0.14.0.dev202608281251-cp312-abi3-manylinux_2_17_x86_64.manylinux2014_x86_64.whl | CPython 3.12 | abi3 | Linux glibc 2.17+ x86-64 | Details |
| molcrafts_molrs_nightly-0.14.0.dev202608281251-cp312-abi3-macosx_10_12_x86_64.macosx_11_0_arm64.macosx_10_12_universal2.whl | CPython 3.12 | abi3 | macOS 11.0+ ARM64, macOS 10.12+ universal2 (ARM64, x86-64), macOS 10.12+ x86-64 | Details |
Total release size: 26.7 MB
Release files / molcrafts_molrs_nightly-0.14.0.dev202608281251-cp312-abi3-win_amd64.whl
| Download URL | molcrafts_molrs_nightly-0.14.0.dev202608281251-cp312-abi3-win_amd64.whl |
|---|---|
| Size | 7.1 MB |
| Tags | CPython 3.12 Windows x86-64 abi3 |
|
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| Size | 7.0 MB |
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| Download URL | molcrafts_molrs_nightly-0.14.0.dev202608281251-cp312-abi3-macosx_10_12_x86_64.macosx_11_0_arm64.macosx_10_12_universal2.whl |
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| Size | 12.5 MB |
| Tags | CPython 3.12 abi3 macOS 10.12+ universal2 (ARM64, x86-64) macOS 10.12+ x86-64 macOS 11.0+ ARM64 |
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