Sample Additional Ring Puckers

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1. create a directory and cd into it

 mkdir ZINC000001664886 
 cd ZINC000001664886 

2. copy the protonated smiles into the current directory

 cp ../../normal_db2_gen/isomers/manual_gen/ZINC000001664886/ZINC000001664886.ism .
 awk '{print $1" "$2}' ZINC000361131264.ism > ZINC000361131264.smi

Or get the protonated smi from zinc: 

Copy to clipboard and past it into a file add the zinc name to file, so that it looks like this:

   CC1CCC([NH3+])CC1  ZINC000001664886

3. for each isomer, give it a profix, like _1, _2.

 vim ZINC000001664886.smi

4. run corina with enhanced pucked ring sampling

 /nfs/soft/corina/current/corina -i t=smiles -o t=mol2 -d rc,flapn,de=10,mc=10,wh ZINC000001664886.smi ZINC000001664886.mol2

5. splite the whole mol2 file into individual conformers

 python ~tbalius/zzz.scripts/ ZINC000001664886.mol2 test

6. run build_ligand_mol2 for each mol2 conformer

 foreach name (`ls ZINC000001664886*_test_*.mol2`)
    mkdir $name:t:r
    cd $name:t:r
    cp ../${name} .
    $DOCKBASE/ligand/generate/ $name
    cd ../