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annotate test-data/rdock/1nem_rdock.prm @ 5:a2f9c8a46a4b draft default tip

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planemo upload commit b9501ecca66b6a66c8cb87b945ad5f95181d7790-dirty
author marpiech
date Thu, 06 Oct 2016 07:09:26 -0400
parents 75f2b4087722
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
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1 RBT_PARAMETER_FILE_V1.00
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2 TITLE 1nem_APT
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3
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4 RECEPTOR_FILE 1nem_rdock.mol2
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5 RECEPTOR_FLEX 3.0
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6
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7 ##################################################################
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8 ### CAVITY DEFINITION: REFERENCE LIGAND METHOD
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9 ##################################################################
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10 SECTION MAPPER
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11 SITE_MAPPER RbtLigandSiteMapper
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12 REF_MOL 1nem_lig.sd
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13 RADIUS 4.0
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14 SMALL_SPHERE 1.0
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15 MIN_VOLUME 100
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16 MAX_CAVITIES 1
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17 VOL_INCR 0.0
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18 GRIDSTEP 0.5
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19 END_SECTION
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20
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21 #################################
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22 #CAVITY RESTRAINT PENALTY
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23 #################################
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24 SECTION CAVITY
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25 SCORING_FUNCTION RbtCavityGridSF
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26 WEIGHT 1.0
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27 END_SECTION
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