4 Commits

Author	SHA1	Message	Date
Greg Landrum	37c342046a	add isotopic mass information; add molecular formula calculation; add isotopic mass calculator; expose additional descriptors to java	2011-04-18 10:11:09 +00:00
Greg Landrum	0d160c48f8	additional functionality required by the knime nodes	2011-04-12 10:09:41 +00:00
Greg Landrum	800a4c2149	additional functionality required by the knime nodes	2011-04-12 10:07:52 +00:00
Greg Landrum	c7ef21088b	add initial version of new swig wrappers	2011-04-07 05:22:00 +00:00