Mercurial > repos > bgruening > simsearch
changeset 3:512145f2e417
Uploaded
| author | bgruening |
|---|---|
| date | Sun, 31 Mar 2013 13:17:04 -0400 |
| parents | b216c5c94dd1 |
| children | 8a00823e6d6a |
| files | simsearch.xml tool_dependencies.xml |
| diffstat | 2 files changed, 3 insertions(+), 3 deletions(-) [+] |
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--- a/simsearch.xml Wed Mar 27 15:28:31 2013 -0400 +++ b/simsearch.xml Sun Mar 31 13:17:04 2013 -0400 @@ -7,7 +7,7 @@ <command> #if $method_opts.method_opts_selector == "chemfp": ## TODO: remove all comment lines, in muti mode many comment lines will be appear, also in the middle of the result file, remove them - simsearch -k $method_opts.k --threshold $method_opts.threshold --in fps --target-format fps -q "${method_opts.query}" "${method_opts.targets}" -o "${outfile}" + simsearch -k $method_opts.k --threshold $method_opts.threshold --query-format fps --target-format fps -q "${method_opts.query}" "${method_opts.targets}" -o "${outfile}" #else: ## OpenBabel needs the original molecule file (molecule.'fileformat') next to the fastsearch index (molecule.fs). We use a composite datatype to accomplish that. ## Furthermore OpenBabel is really picky with fileextensions. We need to specify every datatype. I did not find a solution to specify the query-filetype.
--- a/tool_dependencies.xml Wed Mar 27 15:28:31 2013 -0400 +++ b/tool_dependencies.xml Sun Mar 31 13:17:04 2013 -0400 @@ -1,8 +1,8 @@ <tool_dependency> <package name="openbabel" version="2.3.2"> - <repository toolshed="http://testtoolshed.g2.bx.psu.edu/" name="package_openbabel_2_3" owner="bgruening" changeset_revision="9e07452137da" /> + <repository toolshed="http://testtoolshed.g2.bx.psu.edu/" name="package_openbabel_2_3" owner="bgruening" changeset_revision="9e07452137da" /> </package> <package name="chemfp" version="1.1p1"> - <repository toolshed="http://testtoolshed.g2.bx.psu.edu/" name="chemfp" owner="bgruening" changeset_revision="da72072c9710" /> + <repository toolshed="http://testtoolshed.g2.bx.psu.edu/" name="chemfp" owner="bgruening" changeset_revision="a4e261ee0a51" /> </package> </tool_dependency>