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view galaxy-tools/test-data/rdock/1nem_rdock.prm @ 1:ad4bc82457e5 draft

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author dzesikah
date Fri, 26 Aug 2016 09:55:15 -0400
parents 4eb3f9cb2a51
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RBT_PARAMETER_FILE_V1.00
TITLE 1nem_APT

RECEPTOR_FILE 1nem_rdock.mol2
RECEPTOR_FLEX 3.0

##################################################################
### CAVITY DEFINITION: REFERENCE LIGAND METHOD
##################################################################
SECTION MAPPER
    SITE_MAPPER RbtLigandSiteMapper
    REF_MOL 1nem_lig.sd
    RADIUS 4.0
    SMALL_SPHERE 1.0
    MIN_VOLUME 100
    MAX_CAVITIES 1
    VOL_INCR 0.0
   GRIDSTEP 0.5
END_SECTION

#################################
#CAVITY RESTRAINT PENALTY
#################################
SECTION CAVITY
    SCORING_FUNCTION RbtCavityGridSF
    WEIGHT 1.0
END_SECTION