The ctfile package is a Python library that facilitates reading and writing of CTfile formats.
CTfile stands for Chemical Table file which is a family of text-based chemical file formats and is used to describe chemical molecules and reactions.
The ctfile package provides ability to parse various chemical table file formats (CTfile formats), currently molfile and SDfile.
Links
Installation
The ctfile package runs under Python 2.7 and Python 3.4+. Use pip to install.
Install on Linux, Mac OS X
python3 -m pip install ctfileInstall on Windows
py -3 -m pip install ctfileQuickstart
>>> import ctfile
>>>
>>> with open('path/to/ctfile', 'r') as infile:
>>> ctf = ctfile.load(infile)
>>>TODO
Add support for version V3000 reading of CTfile formatted files.
Add command-line interface.
Add ability to convert between V2000 and V3000 syntax.
Add proper package documentation.
License
This package is distributed under the BSD license.
3 maintainers
Metadata
3 maintainers
Release files for ctfile 0.1.12
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| ctfile-0.1.12.tar.gz | 17.1 kB | Details |
Release files / ctfile-0.1.12.tar.gz
| Download URL | ctfile-0.1.12.tar.gz |
|---|---|
| Size | 17.1 kB |
| Tags | Source |
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