Mercurial > repos > bgruening > chemfp
changeset 4:a4e261ee0a51
Uploaded
| author | bgruening |
|---|---|
| date | Sun, 31 Mar 2013 13:11:52 -0400 |
| parents | da72072c9710 |
| children | 39a856defcc2 |
| files | chemfp_clustering/butina_clustering.py repository_dependencies.xml tool_dependencies.xml |
| diffstat | 3 files changed, 11 insertions(+), 4 deletions(-) [+] |
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--- 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 ) -
--- 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 @@ <?xml version="1.0"?> <repositories description="This requires the Molecule datatype definitions (e.g. SMILES, InChI, SD-format) and the python numpy package."> - <repository toolshed="http://testtoolshed.g2.bx.psu.edu/" name="molecule_datatypes" owner="bgruening" changeset_revision="7cb4c02f61e6" /> + <repository toolshed="http://testtoolshed.g2.bx.psu.edu/" name="molecule_datatypes" owner="bgruening" changeset_revision="25698453d7d7" /> </repositories>
--- 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.</readme> </package> <package name="numpy" version="1.7.0"> - <repository toolshed="http://testtoolshed.g2.bx.psu.edu/" name="package_numpy_1_7" owner="bgruening" changeset_revision="453bf2822ceb" /> + <repository toolshed="http://testtoolshed.g2.bx.psu.edu/" name="package_numpy_1_7" owner="bgruening" changeset_revision="453bf2822ceb" /> </package> </tool_dependency>