diff galaxy-tools/test-data/rdock/1sj0_rdock.prm @ 2:0faa03a92843 draft default tip

Uploaded

--- a/galaxy-tools/test-data/rdock/1sj0_rdock.prm	Fri Aug 26 09:55:15 2016 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,53 +0,0 @@
-RBT_PARAMETER_FILE_V1.00
-TITLE 1sj0_ASTEX
-
-RECEPTOR_FILE 1sj0_rdock.mol2
-RECEPTOR_FLEX 3.0
-
-##################################################################
-### CAVITY DEFINITION: REFERENCE LIGAND METHOD
-##################################################################
-SECTION MAPPER
-    SITE_MAPPER RbtLigandSiteMapper
-    REF_MOL 1sj0_ligand.sd
-    RADIUS 6.0
-    SMALL_SPHERE 1.0
-    MIN_VOLUME 100
-    MAX_CAVITIES 1
-    VOL_INCR 0.0
-   GRIDSTEP 0.5
-END_SECTION
-
-################################################################
-# CAVITY DEFINITION: TWO SPHERES METHOD
-################################################################
-#SECTION MAPPER
-#    SITE_MAPPER RbtSphereSiteMapper
-##HETATM 2815  O   HOH   756      37.266 -20.992  -4.910  0.90 24.86      1CSE2940
-#    CENTER (7.185,8.250,22.649)
-#    RADIUS 15.0
-#    SMALL_SPHERE 1.5
-#    LARGE_SPHERE 6.0
-#    MAX_CAVITIES 1
-#END_SECTION
-
-#################################
-#CAVITY RESTRAINT PENALTY
-#################################
-SECTION CAVITY
-    SCORING_FUNCTION RbtCavityGridSF
-    WEIGHT 1.0
-END_SECTION
-
-#################################
-## PHARMACOPHORIC RESTRAINTS
-#################################
-#SECTION PHARMA
-#    SCORING_FUNCTION RbtPharmaSF
-#    WEIGHT 1.0
-#    CONSTRAINTS_FILE pharma_cdk2.const
-#   OPTIONAL_FILE optional.const
-#   NOPT 3
-#   WRITE_ERRORS TRUE
-#END_SECTION
-