mol2chemfigPy3
This is NOT an official version of mol2chemfig for python 3.
mol2chemfigPy3 is a translation from py2 to py3 based on
old mol2chemfig version 1.5.
Install
install from PyPi
$ pip install -U mol2chemfigPy3
Usage
Use in command line
mol2chemfigandpython -m mol2chemfigPy3are equivalent.
1. getting version
$ mol2chemfig --version
2. getting help
$ mol2chemfig -h
3. some examples
3.1 converting SMILES
$ mol2chemfig -zw -i direct "C1=CC=C(C=C1)O"
it will give you
\chemfig{OH-[:180,,1]=_[:240]-[:180]=_[:120]-[:60]=_(-[:300])}
3.2 writing to an output file
$ mol2chemfig -zw -i direct "C1=CC=C(C=C1)O" > phenol-smi-terse.tex
it will write result to file phenol-smi-terse.tex
3.3 searching PubChem database
$ mol2chemfig -zw -i pubchem 996
3.4 reading from a file
$ mol2chemfig -zw peniciling.mol
Use as a python package (new add in to this python 3 version)
This is not included in the original Py2 version of mol2chemfig.
mol2chemfigPy3.mol2chemfig(content: Union[str, int, pathlib.Path], *args: str, rotate: float = 0.0, aromatic: bool = True, marker: Optional[str] = None, name: Optional[str] = None, relative_angle: bool = False, show_carbon: bool = False, show_methyl: bool = False, inline: bool = False) → Optional[str]
e. g.
from mol2chemfigPy3 import mol2chemfig
mol2chemfig('996') # search the PubChem database
mol2chemfig('C1=CC=C(C=C1)O') # transfer InChI/SMILES to chemfig
mol2chemfig('./methanol.smi') # from a file
Document
See official document mol2chemfig-doc.pdf (uwaterloo.ca)
The website seems down, so here is a mirror mol2chemfig Documentation Version 1.5
License
MIT license
1 maintainer
Metadata
1 maintainer
Release files for mol2chemfigPy3 1.6.0
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| mol2chemfigpy3-1.6.0.tar.gz | 34.6 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| mol2chemfigpy3-1.6.0-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 69.8 kB
Release files / mol2chemfigpy3-1.6.0.tar.gz
| Download URL | mol2chemfigpy3-1.6.0.tar.gz |
|---|---|
| Size | 34.6 kB |
| Tags | Source |
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Release files / mol2chemfigpy3-1.6.0-py3-none-any.whl
| Download URL | mol2chemfigpy3-1.6.0-py3-none-any.whl |
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| Size | 35.2 kB |
| Tags | Python 3 |
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