4 Commits

Author	SHA1	Message	Date
Greg Landrum	fd1e8666f2	big step in moving away from siMath; add more tests	2013-11-17 07:34:37 +01:00
Greg Landrum	3a7753784f	switch to using RDKit Point3D instead of coodinate	2013-11-13 05:06:50 +01:00
Greg Landrum	daea038ce4	run gnu indent to get this closer to the rdkit style	2013-11-13 02:55:50 +01:00
Jan Domanski	c046d9abaa	Initial work on shape-it integration ... - flattened out the structure (cpp and h files are in one directory), - changed includes to be #include <Shape/xxx.h>, - removed openbabel dependancies	2013-10-12 22:31:21 +01:00