CTAN Comprehensive TeX Archive Network

Directory graphics/mol2chemfig

README
mol2chemfig 1.4
---------------

mol2chemfig is a Python program to convert chemical structures
from MDL molfile format or SMILES format to the TeX format defined
by the chemfig package. Its home page is at

http://chimpsky.uwaterloo.ca/mol2chemfig/

This folder contains all available files for installing mol2chemfig
on your computer.


Licence
-------

Free (LaTeX Project Licence, see http://www.latex-project.org/lppl/)


Requirements
------------

mol2chemfig needs a working Python version 2.x install.
At the time of this writing, the most recent Python 2.x version is
Python 2.7. The program should also work with other recent 2.x versions,
however.

In addition, mol2chemfig requires indigo toolkit for Python. The installation
procedures of these prerequisites vary with your platform; in Linux,
your package manager will likely be able to satisfy all requirements.
Otherwise, visit python.org for Python and ggasoftware.com for indigo.

To compile the code generated by mol2chemfig as part of a LaTeX document,
you need both the chemfig package and the mol2chemfig.sty package that
is included with this download (within the latex directory).


Installation
------------

Once you have the prerequisites installed and working, open a shell
window and enter

cd install
python setup.py install

you will likely need administrator privileges for this to work.
After that, you should be able to run

mol2chemfig

If this fails, you need to update your PATH environmental variable
to include Python's default script directory.

If installation fails, do NOT contact me - there are a myriad possible
reasons, and most likely I can not figure them out from the other side
of the world. Instead, go buy a beer for your resident
Mac/Windows/Linux/WhatEver guru.


Usage
-----

The 'latex' folder contains a sample document with several included
mol2chemfig-generated chemfig code files. It also contains the
mol2chemfig.sty LaTeX package that is required to compile any
documents using mol2chemfig-generated chemfig code, including
code generated through the mol2chemfig web interface.


Bugs?
-----

Thought so. Please send bug reports to mpalmer@uwaterloo.ca.

Download the contents of this package in one zip archive (431.7k).

mol2chemfig – Convert chemical structures from MDL molfile format to chemfig source code

The package contains mol2chemfig.lua, the Lua web client version of mol2chemfig. It is used from the command line but calls the mol2chemfig server for every request, to convert chemical structures from MDL molfile format or SMILES format to format for processing using chemfig.

A full locally installable version (as well as the source code) of the mol2chemfig program is available from the package home page. The full program requires Python and the indigo cheminformatics library for Python. See the docs for additional details.

Packagemol2chemfig
Home pagehttp://chimpsky.uwaterloo.ca/mol2chemfig/
Version1.4 2014-03-24
LicensesThe Project Public License
MaintainerMichael Palmer
TopicsForeign import
Chemistry
...
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