# HG changeset patch # User bgruening # Date 1364749912 14400 # Node ID a4e261ee0a51c7c3c3759ed784ebda8958f34436 # Parent da72072c971024e4b2e00ff4e963f911cc2aeb02 Uploaded diff -r da72072c9710 -r a4e261ee0a51 chemfp_clustering/butina_clustering.py --- a/chemfp_clustering/butina_clustering.py Wed Mar 27 15:25:05 2013 -0400 +++ b/chemfp_clustering/butina_clustering.py Sun Mar 31 13:11:52 2013 -0400 @@ -8,8 +8,15 @@ import chemfp import sys import os +import tempfile -chemfp_fingerprint_file = sys.argv[1] +temp_file = tempfile.NamedTemporaryFile() +temp_link = "%s.%s" % (temp_file.name, 'fps') +temp_file.close() +os.system('ln -s %s %s' % (sys.argv[1], temp_link) ) + + +chemfp_fingerprint_file = temp_link tanimoto_threshold = float(sys.argv[2]) outfile = sys.argv[3] processors = int(sys.argv[4]) @@ -87,5 +94,5 @@ out.write("%s\t%s\n" % (dataset.ids[idx], 0)) out.close() +os.remove( temp_link ) - diff -r da72072c9710 -r a4e261ee0a51 repository_dependencies.xml --- a/repository_dependencies.xml Wed Mar 27 15:25:05 2013 -0400 +++ b/repository_dependencies.xml Sun Mar 31 13:11:52 2013 -0400 @@ -1,4 +1,4 @@ - + diff -r da72072c9710 -r a4e261ee0a51 tool_dependencies.xml --- a/tool_dependencies.xml Wed Mar 27 15:25:05 2013 -0400 +++ b/tool_dependencies.xml Sun Mar 31 13:11:52 2013 -0400 @@ -18,6 +18,6 @@ Compiling chemfp requires gcc and a python2.5+ version. - +