{"id":15023309,"url":"https://github.com/augus1999/mol2chemfigpy3","last_synced_at":"2025-07-29T02:32:45.775Z","repository":{"id":45718278,"uuid":"411025388","full_name":"Augus1999/mol2chemfigPy3","owner":"Augus1999","description":"The python 3 version of mol2chemfig package. 🛠️pip install 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mol2chemfigPy3\n\n[![PyPI](https://img.shields.io/pypi/v/mol2chemfigPy3?color=ff69b4)](https://pypi.org/project/mol2chemfigPy3/)\n![pytest](https://github.com/Augus1999/mol2chemfigPy3/actions/workflows/pytest.yml/badge.svg)\n![black](https://img.shields.io/badge/code%20style-black-black)\n[![Stand With Ukraine](https://raw.githubusercontent.com/vshymanskyy/StandWithUkraine/main/badges/StandWithUkraine.svg)](https://stand-with-ukraine.pp.ua)\n\nThis is NOT an official version of mol2chemfig for python 3.\n\n`mol2chemfigPy3` is a translation from py2 to py3 based on\nold [mol2chemfig](http://chimpsky.uwaterloo.ca/mol2chemfig/download) version 1.5.\n\n## Install\n\n### install from PyPi\n\n```bash\n$ pip install -U mol2chemfigPy3\n```\n\n## Usage\n\n### Use in command line\n\n\u003e `mol2chemfig` and `python -m mol2chemfigPy3` are equivalent.\n\n#### 1. getting version\n\n```bash\n$ mol2chemfig --version\n```\n\n#### 2. getting help\n\n```bash\n$ mol2chemfig -h\n```\n\n#### 3. some examples\n\n##### 3.1 converting SMILES\n\n```bash\n$ mol2chemfig -zw -i direct \"C1=CC=C(C=C1)O\"\n```\n\nit will give you\n\n```latex\n\\chemfig{OH-[:180,,1]=_[:240]-[:180]=_[:120]-[:60]=_(-[:300])}\n```\n\n##### 3.2 writing to an output file\n\n```bash\n$ mol2chemfig -zw -i direct \"C1=CC=C(C=C1)O\" \u003e phenol-smi-terse.tex\n```\n\nit will write result to file `phenol-smi-terse.tex`\n\n##### 3.3 searching PubChem database\n\n```bash\n$ mol2chemfig -zw -i pubchem 996\n```\n\n##### 3.4 reading from a file\n\n```bash\n$ mol2chemfig -zw peniciling.mol\n```\n\n### Use as a python package (new add in to this python 3 version)\n\nThis is not included in the original Py2 version of mol2chemfig.\n\n\u003e mol2chemfigPy3.___mol2chemfig___(content: _str_, *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_)\n\ne. g.\n\n```python\nfrom mol2chemfigPy3 import mol2chemfig\n\nmol2chemfig('996')  # search the PubChem database\n\nmol2chemfig('C1=CC=C(C=C1)O')  # transfer InChI/SMILES to chemfig\n\nmol2chemfig('./methanol.smi')  # from a file\n```\n\n## Document\n\n~~See official document [mol2chemfig-doc.pdf (uwaterloo.ca)](http://chimpsky.uwaterloo.ca/m2cf_static/mol2chemfig-doc.pdf)~~\n\nThe website seems down, so here is a mirror [mol2chemfig Documentation Version 1.5](https://mirror.ox.ac.uk/sites/ctan.org/graphics/mol2chemfig/mol2chemfig-doc.pdf)\n\n## License\n\nMIT license\n\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Faugus1999%2Fmol2chemfigpy3","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Faugus1999%2Fmol2chemfigpy3","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Faugus1999%2Fmol2chemfigpy3/lists"}