7 Commits

Author	SHA1	Message	Date
Noel O'Boyle	4c2d054823	Adding smarts pattern matching stuff.	2006-05-23 14:15:02 +00:00
Noel O'Boyle	e79d290296	Added a class to allow molecules to be written to a multiple molecule file.	2006-04-24 11:04:14 +00:00
Noel O'Boyle	a254dc2ecf	Adding the ability to iterate over molecules in multiple-molecule input files. Note to self: Need to look at how single-molecule files are handled.	2006-04-20 08:07:52 +00:00
Noel O'Boyle	4aaf2fbe41	Adding file format conversion.	2006-01-04 15:53:52 +00:00
Noel O'Boyle	47ac0166f8	Added GetVar() methods to pyopenbabel.py.	2005-12-09 09:22:46 +00:00
Noel O'Boyle	2edfaa096f	Documented the design of the Atom class so far, and started on the Molecule class.	2005-12-07 17:13:43 +00:00
Noel O'Boyle	96461e3f02	Initial import of pyopenbabel.py, a more Pythonic interface to openbabel, and pyopenbabel.txt, where notes on design decisions should be added.	2005-12-07 11:23:49 +00:00