comparemol
This package is used to compare if two molecules are equivalent.
Installation
This package requires Python 3.8.
pip install comparemol
Usage
Compare if two molecules are equivalent
from comparemol import Mol
# define types and coordinates
types1 = [0, 0]
types2 = [0, 0]
coords1 = [[0.0, 0.0, 0.0], [1.0, 1.0, 1.0]]
coords2 = [[0.0, 0.0, 0.0], [1.73205081, 0.0, 0.0]]
# define two molecules
mol1 = Mol(types1, coords1)
mol2 = Mol(types2, coords2)
# compare whether they are equivalent
assert mol1 == mol2
Rotate forces to match coordinates
from comparemol import get_rotation
# define rotation: mol2 -> mol1
r = get_rotation(mol1, mol2)
# rotate forces
force2 = [[1.73205081, 0.0, 0.0]]
force1 = r.apply(force2)
Load from a dpdata System
Load a molecule from a dpdata System:
from comparemol import Mol
# system: dpdata.System
mol = Mol.load_from_dpdata(system)
Note that only the first frame is loaded.
1 maintainer
Metadata
1 maintainer
Release files for comparemol 0.0.2
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Source distribution (sdist)
| File | Size | Uploaded | Provenance | |
|---|---|---|---|---|
| comparemol-0.0.2.tar.gz | 10.4 kB | Without provenance | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| comparemol-0.0.2-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 20.2 kB
Release files / comparemol-0.0.2.tar.gz
| Download URL | comparemol-0.0.2.tar.gz |
|---|---|
| Size | 10.4 kB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
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Release files / comparemol-0.0.2-py3-none-any.whl
| Download URL | comparemol-0.0.2-py3-none-any.whl |
|---|---|
| Size | 9.9 kB |
| Tags | Python 3 |
|
SHA-256 checksum How to use checksums |
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Uploaded using Trusted Publishing? What is trusted publishing? |
Yes |
| Uploaded via |
twine/4.0.2 CPython/3.11.8
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Security for comparemol 0.0.2
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