# 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.
-
+