Difference between revisions of "Sample Additional Ring Puckers"

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   cd ZINC000001664886  
 
   cd ZINC000001664886  
  
(note that ZINC000100008245 and ZINC000100008245 are the same molecule and both favor both substitution in axial, not equitorial).
+
(note that ZINC000100008245 and ZINC000100008245 are the same molecule and both favor both substituents in axial, not equitorial).
  
 
2. Get the protonated smi from zinc:  
 
2. Get the protonated smi from zinc:  

Revision as of 10:19, 21 June 2018

1. Create a directory and cd into it.

 mkdir ZINC000001664886 
 cd ZINC000001664886 

(note that ZINC000100008245 and ZINC000100008245 are the same molecule and both favor both substituents in axial, not equitorial).

2. Get the protonated smi from zinc:

 http://zinc15.docking.org/protomers/342955170/ 

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

Or copy the protonated smiles into the current directory if you already generated protomers:

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

3. For each isomer, give it a suffix, like _1, _2.

 vim ZINC000001664886.smi

4. run corina with enhanced sampling of ring puckers

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

5. Split the whole mol2 file into individual conformers

 python ~tbalius/zzz.scripts/separate_mol2_more10000_mod.py 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/build_ligand_mol2.sh $name
    cd ../
 end