molcrafts-molrs

PyPI

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

Project links

Data verified by PyPI on Aug 8, 2026
Data provided by the project maintainers, verified at the time the release was uploaded to PyPI.

Key dates

PyPI data
Data sourced directly from PyPI's database.
  • Released:
Newer release available (0.13.2)

Owner

PyPI data
Data sourced directly from PyPI's database.

GitHub Statistics

Data verified by PyPI on Aug 8, 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

Classifiers

Report project as malware

Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Source Distributions

No source distribution files available for this release.See tutorial on generating distribution archives.

Built Distributions

If you're not sure about the file name format, learn more about wheel file names.

molcrafts_molrs-0.12.3-cp312-abi3-win_amd64.whl (5.9 MB view details)

Uploaded CPython 3.12+Windows x86-64

molcrafts_molrs-0.12.3-cp312-abi3-pyemscripten_2026_0_wasm32.whl (2.2 MB view details)

Uploaded CPython 3.12+PyEmscripten 2026.0 wasm32

molcrafts_molrs-0.12.3-cp312-abi3-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (6.7 MB view details)

Uploaded CPython 3.12+manylinux: glibc 2.17+ x86-64

molcrafts_molrs-0.12.3-cp312-abi3-manylinux_2_17_aarch64.manylinux2014_aarch64.whl (6.6 MB view details)

Uploaded CPython 3.12+manylinux: glibc 2.17+ ARM64

molcrafts_molrs-0.12.3-cp312-abi3-macosx_11_0_arm64.whl (5.8 MB view details)

Uploaded CPython 3.12+macOS 11.0+ ARM64

molcrafts_molrs-0.12.3-cp312-abi3-macosx_10_12_x86_64.whl (6.3 MB view details)

Uploaded CPython 3.12+macOS 10.12+ x86-64

File details

Details for the file molcrafts_molrs-0.12.3-cp312-abi3-win_amd64.whl.

File metadata

File hashes

Hashes for molcrafts_molrs-0.12.3-cp312-abi3-win_amd64.whl
Algorithm Hash digest
SHA256 2041de8410be1e18aaa62de8030ee94cb8110bfc4527662976d174edb53c74bf
MD5 bf16d2c97171196d95bd83064ec00585
BLAKE2b-256 7d8bfc5bc26e3e57aaf792f5dbf3ce944e4d062a16ff98f3e5725e76201954b2

See more details on using hashes here.

Provenance

The following attestation bundles were made for molcrafts_molrs-0.12.3-cp312-abi3-win_amd64.whl:

Publisher: publish.yml on MolCrafts/molrs

Attestations: Values shown here reflect the state when the release was signed and may no longer be current.

File details

Details for the file molcrafts_molrs-0.12.3-cp312-abi3-pyemscripten_2026_0_wasm32.whl.

File metadata

File hashes

Hashes for molcrafts_molrs-0.12.3-cp312-abi3-pyemscripten_2026_0_wasm32.whl
Algorithm Hash digest
SHA256 3929ac2a3ad5906e8f2a94f73bd191b0069e9bf9a0cfa0a85d3966a3c9ce8123
MD5 1f22f59b1347b18b85a34bc70eecfa9b
BLAKE2b-256 8111fcbeb7be738f9b2f70c7f28a259c25dca68b10a0eed3559d1b02595ff36b

See more details on using hashes here.

Provenance

The following attestation bundles were made for molcrafts_molrs-0.12.3-cp312-abi3-pyemscripten_2026_0_wasm32.whl:

Publisher: publish.yml on MolCrafts/molrs

Attestations: Values shown here reflect the state when the release was signed and may no longer be current.

File details

Details for the file molcrafts_molrs-0.12.3-cp312-abi3-manylinux_2_17_x86_64.manylinux2014_x86_64.whl.

File metadata

File hashes

Hashes for molcrafts_molrs-0.12.3-cp312-abi3-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
Algorithm Hash digest
SHA256 23727a69c30d8a2cbc5c88cb9a8123b807a70b1cebd770589fef6577310c5786
MD5 b45977f11e5458a264780519ada24661
BLAKE2b-256 3692d52903a58449854ad340f8407f94df85c2328af9a24c86c8f0ab4c7825d3

See more details on using hashes here.

Provenance

The following attestation bundles were made for molcrafts_molrs-0.12.3-cp312-abi3-manylinux_2_17_x86_64.manylinux2014_x86_64.whl:

Publisher: publish.yml on MolCrafts/molrs

Attestations: Values shown here reflect the state when the release was signed and may no longer be current.

File details

Details for the file molcrafts_molrs-0.12.3-cp312-abi3-manylinux_2_17_aarch64.manylinux2014_aarch64.whl.

File metadata

File hashes

Hashes for molcrafts_molrs-0.12.3-cp312-abi3-manylinux_2_17_aarch64.manylinux2014_aarch64.whl
Algorithm Hash digest
SHA256 a100bf57e5fd4c08b64fb12380ec31c45aa5ed73fc0de809dae95e12bb88b026
MD5 e98f1d92424efc767799b4f26c26655f
BLAKE2b-256 3f60ba0f23a2db6d6453d1bf3f8f21dbd226df3b9ccce51a5476e239644c91d1

See more details on using hashes here.

Provenance

The following attestation bundles were made for molcrafts_molrs-0.12.3-cp312-abi3-manylinux_2_17_aarch64.manylinux2014_aarch64.whl:

Publisher: publish.yml on MolCrafts/molrs

Attestations: Values shown here reflect the state when the release was signed and may no longer be current.

File details

Details for the file molcrafts_molrs-0.12.3-cp312-abi3-macosx_11_0_arm64.whl.

File metadata

File hashes

Hashes for molcrafts_molrs-0.12.3-cp312-abi3-macosx_11_0_arm64.whl
Algorithm Hash digest
SHA256 1a599b34c1335b0ea2b3f1b33d48c0932de4c24e2b6d7d149c085a2728028391
MD5 433a076dc0fb47f3cbc8239dbea6f017
BLAKE2b-256 04cab926c44b82518989faeced9c3b616079da37cadaf8bca1ae61f6ec845cd3

See more details on using hashes here.

Provenance

The following attestation bundles were made for molcrafts_molrs-0.12.3-cp312-abi3-macosx_11_0_arm64.whl:

Publisher: publish.yml on MolCrafts/molrs

Attestations: Values shown here reflect the state when the release was signed and may no longer be current.

File details

Details for the file molcrafts_molrs-0.12.3-cp312-abi3-macosx_10_12_x86_64.whl.

File metadata

File hashes

Hashes for molcrafts_molrs-0.12.3-cp312-abi3-macosx_10_12_x86_64.whl
Algorithm Hash digest
SHA256 7e8407c4aad1f06ace8ddf177ccbf2caefaee34223b612da453528be146bd882
MD5 b546d1b068be7ad129f2003db564f58c
BLAKE2b-256 ad5eb4147581409ed92618c000081d2eafcdb02323ea1a518e16b85594992e6e

See more details on using hashes here.

Provenance

The following attestation bundles were made for molcrafts_molrs-0.12.3-cp312-abi3-macosx_10_12_x86_64.whl:

Publisher: publish.yml on MolCrafts/molrs

Attestations: Values shown here reflect the state when the release was signed and may no longer be current.

Release history Release notifications | RSS feed

0.13.2

6 files

0.13.1

6 files

0.13.0

6 files

This release

0.12.3 This release

6 files

0.12.2

4 files

0.12.1

4 files

0.12.0

4 files

0.11.2

4 files

0.11.1

4 files

0.11.0

3 files

0.10.0

3 files

0.9.3

3 files

0.9.2

3 files

0.9.1

3 files

0.9.0

3 files

0.8.2

3 files

0.8.0

3 files

0.7.0

3 files

0.6.0

3 files

0.5.1

3 files

0.1.6

3 files

0.1.5

3 files

0.1.4

3 files

0.1.3

3 files

0.1.2

3 files

0.1.1

3 files

0.1.0

3 files

0.0.17

3 files

0.0.16

3 files

0.0.10

3 files

0.0.9

3 files

0.0.8

2 files

0.0.7

7 files

0.0.5

1 file

0.0.4

1 file

Anthropic, PBC Visionary sponsor Bloomberg Visionary sponsor Hudson River Trading Visionary sponsor Meta Visionary sponsor NVIDIA Visionary sponsor Microsoft Sustainability sponsor Depot Continuous Integration AWS Cloud computing and Security Sponsor Datadog Monitoring Fastly CDN Google Download Analytics Sentry Error logging StatusPage Status page