morfeus
A Python package for calculating molecular features
Science Score: 54.0%
This score indicates how likely this project is to be science-related based on various indicators:
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✓CITATION.cff file
Found CITATION.cff file -
✓codemeta.json file
Found codemeta.json file -
✓.zenodo.json file
Found .zenodo.json file -
○DOI references
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✓Academic publication links
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○Academic email domains
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○Scientific vocabulary similarity
Low similarity (9.9%) to scientific vocabulary
Repository
A Python package for calculating molecular features
Basic Info
- Host: GitHub
- Owner: digital-chemistry-laboratory
- License: mit
- Language: Python
- Default Branch: main
- Homepage: https://digital-chemistry-laboratory.github.io/morfeus/
- Size: 7.29 MB
Statistics
- Stars: 179
- Watchers: 8
- Forks: 31
- Open Issues: 9
- Releases: 8
Metadata Files
README.md
A Python package for calculating molecular features.
Installation
pip
shell
$ pip install morfeus-ml
conda
shell
$ conda install -c conda-forge morfeus-ml
Usage
ᴍᴏʀғᴇᴜs can be imported as a Python module that is easily integrated into workflows. Here is an example for calculating the exact ligand cone angle.
```shell
from morfeus import ConeAngle, readxyz elements, coordinates = readxyz("PdPMe3.xyz") coneangle = ConeAngle(elements, coordinates, 1) print(coneangle.cone_angle) 117.11012922937584 ```
It can also be used from the command line.
console
$ morfeus cone_angle PdPMe3.xyz - 1 - cone_angle
117.11012922937584
For further information, see the separate documentation.
Features
- Bite angle
- Buried volume
- Conformer tools
- Dispersion descriptor
- Exact ligand cone angle
- Ligand solid angle
- Local force constant
- Pyramidalization
- Solvent accessible surface area
- Sterimol parameters
- XTB electronic descriptors
Acknowledgements
ᴍᴏʀғᴇᴜs was started by Kjell Jorner as a post doc at AstraZeneca UK in collaboration with the groups of Alán Aspuru-Guzik at the University of Toronto, Matthew Sigman at the University of Utah and Tobias Gensch at TU Berlin. In particular, the following people have contributed significantly to developing its functionality:
- Gabriel dos Passos Gomes
- Pascal Friedrich
- Tobias Gensch
Owner
- Name: Digital Chemistry Laboratory
- Login: digital-chemistry-laboratory
- Kind: organization
- Location: Switzerland
- Repositories: 1
- Profile: https://github.com/digital-chemistry-laboratory
The Digital Chemistry Laboratory at ETH Zurich
Citation (CITATION.cff)
# This CITATION.cff file was generated with cffinit.
# Visit https://bit.ly/cffinit to generate yours today!
cff-version: 1.2.0
title: morfeus
message: >-
If you use this software, please cite it using the
metadata from this file.
type: software
authors:
- given-names: Lauriane
family-names: Jacot-Descombes
- given-names: Lucas
family-names: Turcani
orcid: "https://orcid.org/0000-0001-8731-9839"
- given-names: Kjell
family-names: Jorner
orcid: "https://orcid.org/0000-0002-4191-6790"
identifiers:
- type: doi
value: 10.5281/zenodo.6685218
repository-code: "https://github.com/digital-chemistry-laboratory/morfeus"
license: MIT
GitHub Events
Total
- Issues event: 2
- Watch event: 16
- Delete event: 1
- Push event: 7
- Pull request event: 3
- Fork event: 4
- Create event: 2
Last Year
- Issues event: 2
- Watch event: 16
- Delete event: 1
- Push event: 7
- Pull request event: 3
- Fork event: 4
- Create event: 2
Issues and Pull Requests
Last synced: 10 months ago
All Time
- Total issues: 7
- Total pull requests: 11
- Average time to close issues: about 16 hours
- Average time to close pull requests: about 2 months
- Total issue authors: 6
- Total pull request authors: 5
- Average comments per issue: 1.57
- Average comments per pull request: 0.0
- Merged pull requests: 4
- Bot issues: 0
- Bot pull requests: 0
Past Year
- Issues: 2
- Pull requests: 4
- Average time to close issues: N/A
- Average time to close pull requests: 5 months
- Issue authors: 1
- Pull request authors: 2
- Average comments per issue: 0.0
- Average comments per pull request: 0.0
- Merged pull requests: 0
- Bot issues: 0
- Bot pull requests: 0
Top Authors
Issue Authors
- S4MIR4 (2)
- shariR1001 (1)
- gianmarco-terrones (1)
- danieleveclani (1)
- RobinEkberg (1)
Pull Request Authors
- kjelljorner (3)
- LaurianeJD (3)
- berquist (2)
- jcadge (1)
- akalikadien (1)
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Issue Labels
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