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view test-data/rdock/1sj0_rdock.prm @ 0:bc03dbb6eb37 draft

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planemo upload commit 781926e52355f7805db8d9a4ccafeff397b19aa4-dirty
author marpiech
date Mon, 29 Aug 2016 03:38:13 -0400
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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