This release is a pre-release and may not be stable for production use.
molcrafts-molrs
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://molcrafts.github.io/molrs/. The Python API reference is rendered at https://molcrafts.github.io/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-molrsimport molrs- Offline API help is available with
help(molrs.Frame)and related symbols
API
Data model
Frame— dict-like container of namedBlocks + optionalBoxBlock— column store backed by numpy arraysBox— simulation box with periodic boundaries
I/O
molrs.read_pdb(path)/molrs.read_xyz(path)→Framemolrs.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.MMFFTypifier()
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
Metadata
Release files for molcrafts-molrs-nightly 0.1.0.dev202606111041
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-0.1.0.dev202606111041-cp312-abi3-win_amd64.whl | CPython 3.12 | abi3 | Windows x86-64 | Details |
| molcrafts_molrs_nightly-0.1.0.dev202606111041-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-0.1.0.dev202606111041-cp312-abi3-macosx_10_12_x86_64.macosx_11_0_arm64.macosx_10_12_universal2.whl | CPython 3.12 | abi3 | macOS 10.12+ universal2 (ARM64, x86-64), macOS 11.0+ ARM64, macOS 10.12+ x86-64 | Details |
Total release size: 18.9 MB
Release files / molcrafts_molrs_nightly-0.1.0.dev202606111041-cp312-abi3-win_amd64.whl
| Download URL | molcrafts_molrs_nightly-0.1.0.dev202606111041-cp312-abi3-win_amd64.whl |
|---|---|
| Size | 4.2 MB |
| Tags | CPython 3.12 Windows x86-64 abi3 |
|
SHA-256 checksum How to use checksums |
b94db8ca7b3224afc84a8d95414a5205456821dbec250e2ae6940790ebdb11e5
|
|
BLAKE2b-256 checksum How to use checksums |
44992c889c49e1ca8514f63f2d71212519afc3361040ecfcb41038d7a2c0870e
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
Yes |
| Uploaded via |
twine/6.1.0 CPython/3.13.12
|
Provenance
Provenance describes where a file came from. On PyPI, provenance is shared via attestations, which provide a verifiable record of the build or publishing details. View details, limitations and caveats.
PyPI Publish Attestation
PyPI verified that this artifact, at this checksum, originated from the publisher listed below.
Signed by GitHub Actions, verified by PyPI on Jun 11, 2026.
Transparency logRelease files / molcrafts_molrs_nightly-0.1.0.dev202606111041-cp312-abi3-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
| Download URL | molcrafts_molrs_nightly-0.1.0.dev202606111041-cp312-abi3-manylinux_2_17_x86_64.manylinux2014_x86_64.whl |
|---|---|
| Size | 5.3 MB |
| Tags | CPython 3.12 Linux glibc 2.17+ x86-64 abi3 |
|
SHA-256 checksum How to use checksums |
38db5880ff69540c0c1ec899109cb6063c33fa6530cbae6abfac8e34539b4386
|
|
BLAKE2b-256 checksum How to use checksums |
523a57cc7e6f5c0e2771fcb39b6a50d1e8c2270e7de4bbb605972034c962982a
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
Yes |
| Uploaded via |
twine/6.1.0 CPython/3.13.12
|
Provenance
Provenance describes where a file came from. On PyPI, provenance is shared via attestations, which provide a verifiable record of the build or publishing details. View details, limitations and caveats.
PyPI Publish Attestation
PyPI verified that this artifact, at this checksum, originated from the publisher listed below.
Signed by GitHub Actions, verified by PyPI on Jun 11, 2026.
Transparency logRelease files / molcrafts_molrs_nightly-0.1.0.dev202606111041-cp312-abi3-macosx_10_12_x86_64.macosx_11_0_arm64.macosx_10_12_universal2.whl
| Download URL | molcrafts_molrs_nightly-0.1.0.dev202606111041-cp312-abi3-macosx_10_12_x86_64.macosx_11_0_arm64.macosx_10_12_universal2.whl |
|---|---|
| Size | 9.4 MB |
| Tags | CPython 3.12 abi3 macOS 10.12+ universal2 (ARM64, x86-64) macOS 10.12+ x86-64 macOS 11.0+ ARM64 |
|
SHA-256 checksum How to use checksums |
c959f75f58e36ef0922eba283f639a7d1a65a7bb164ee8c54384d7cb56630103
|
|
BLAKE2b-256 checksum How to use checksums |
b48069bb2bdb9d94fb44ee7a135146e40d4b4365d86fde3938497be268e49ad9
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
Yes |
| Uploaded via |
twine/6.1.0 CPython/3.13.12
|
Provenance
Provenance describes where a file came from. On PyPI, provenance is shared via attestations, which provide a verifiable record of the build or publishing details. View details, limitations and caveats.
PyPI Publish Attestation
PyPI verified that this artifact, at this checksum, originated from the publisher listed below.
Signed by GitHub Actions, verified by PyPI on Jun 11, 2026.
Transparency logSecurity for molcrafts-molrs-nightly 0.1.0.dev202606111041
Provenance
Provenance describes where a file came from. On PyPI, provenance is shared via attestations, which provide a verifiable record of the build or publishing details. View details, limitations and caveats.
Full provenance
All 3 files in this release have been uploaded with provenance metadata.
Attestation for molcrafts_molrs_nightly-0.1.0.dev202606111041-cp312-abi3-win_amd64.whl
PyPI Publish Attestation
PyPI verified that this artifact, at this checksum, originated from the publisher listed below.
Signed by GitHub Actions, verified by PyPI on Jun 11, 2026.
Transparency logA note on package security
PyPI is a repository for distributing packages, not a service for auditing them. While third-party security researchers and our staff do their best to detect and remove malicious packages, PyPI cannot guarantee the quality, security or suitability of any given package.
To learn more about protecting yourself from malicious actors, visit our package security documentation.
