Greg Landrum 2620dcba2f first pass at constrained conformation generation

2008-07-15 05:31:45 +00:00

..

cis_trans_cases.csv

initial import

2006-05-06 22:20:08 +00:00

combi_coords.sdf

initial import

2006-05-06 22:20:08 +00:00

constrain1.sdf

first pass at constrained conformation generation

2008-07-15 05:31:45 +00:00

embedDistOpti2.sdf

initial import

2006-05-06 22:20:08 +00:00

embedDistOpti.sdf

initial import

2006-05-06 22:20:08 +00:00

initCoords.sdf

get more resistant to small roundoff-related problems

2008-01-15 17:16:26 +00:00