#helper functions

from rdkit import Chem
from rdkit.Chem.Draw import IPythonConsole
from rdkit.Chem import Draw
from rdkit.Chem import AllChem

def depict(input):
    if(">>" in input):
        rxn = AllChem.ReactionFromSmarts(input)       
        return Draw.ReactionToImage(rxn)
    else:
        temp = Chem.MolFromSmiles(input)
        return temp

def showMMPs(in_string):
    f = in_string.split(",")
    
    rxn =f[-2].split(">>")      
        
    mols=[]
    ids=[]
    
    mols.append( Chem.MolFromSmiles(f[-6]) )
    mols.append( Chem.MolFromSmiles(f[-5]) )
    mols.append( Chem.MolFromSmiles(rxn[0]) )
    mols.append( Chem.MolFromSmiles(rxn[1]) )
    mols.append( Chem.MolFromSmiles(f[-1]) )
    ids.append(f[-3])
    ids.append(f[-4])
    ids.append("LHS")  
    ids.append("RHS")  
    ids.append("CONTEXT")  
    
    return Draw.MolsToGridImage(mols,molsPerRow=6,legends=ids)

def showLine(in_string):
    f = in_string.split(",")
    
    mols=[]
    ids=[]
    
    mols.append( Chem.MolFromSmiles(f[0]) )
    mols.append( Chem.MolFromSmiles(f[1]) )
    mols.append( Chem.MolFromSmiles(f[4]) )
    mols.append( Chem.MolFromSmiles(f[5]) )
    ids.append("Query:%s" % f[2])
    ids.append(f[3])
    ids.append("CHANGE")
    ids.append("CONTEXT")   
    
    return Draw.MolsToGridImage(mols,molsPerRow=4,legends=ids)

cd t2_files/

ls

!python $RDBASE/Contrib/mmpa/create_mmp_db.py <sample_fragmented.txt

ls

!python $RDBASE/Contrib/mmpa/create_mmp_db.py -p my_MMP_db -s <sample_fragmented.txt

ls

ls my_MMP_db_smarts/

!python $RDBASE/Contrib/mmpa/create_mmp_db.py -m 10 -s <sample_fragmented.txt

!head sample_db_input_smi.txt

depict("c1cc2c(ncnc2NCc2cccnc2)s1")

!python $RDBASE/Contrib/mmpa/search_mmp_db.py -t mmp <sample_db_input_smi.txt

showLine("c1cc2c(ncnc2NCc2cccnc2)s1,c1cc2c(ncnc2NCc2ccccc2)s1,2531831,2139597,[*:1]c1ccccc1,[*:1]CNc1ncnc2sccc21")

!head sample_db_input_subs.txt

depict("[*]c1ccccc1")

!python $RDBASE/Contrib/mmpa/search_mmp_db.py -t subs <sample_db_input_subs.txt 

showMMPs("[*]c1ccccc1,c1cc2c(ncnc2NCc2ccccc2)s1,c1cc2c(ncnc2NCc2cccnc2)s1,2139597,2531831,[*:1]c1ccccc1>>[*:1]c1cccnc1,[*:1]CNc1ncnc2sccc21")

!head sample_db_input_trans.txt

depict("[*:1]c1ccccc1>>[*:1]c1cccnc1")

!python $RDBASE/Contrib/mmpa/search_mmp_db.py -t trans <sample_db_input_trans.txt

showMMPs("t1,c1cc2c(ncnc2NCc2ccccc2)s1,c1cc2c(ncnc2NCc2cccnc2)s1,2139597,2531831,[*:1]c1ccccc1>>[*:1]c1cccnc1,[*:1]CNc1ncnc2sccc21")

!head sample_db_input_subs_smarts.txt

!python $RDBASE/Contrib/mmpa/search_mmp_db.py -t subs_smarts <sample_db_input_subs_smarts.txt

showMMPs("a,NC(=O)c1ccc(NC(=O)C2COc3ccccc3O2)cc1,O=C(O)c1ccc(NC(=O)C2COc3ccccc3O2)cc1,2787356,2881039,[*:1]c1ccc(C(N)=O)cc1>>[*:1]c1ccc(C(=O)O)cc1,[*:1]NC(=O)C1COc2ccccc2O1")

showMMPs("a,c1cc2c(ncnc2NCc2ccccc2)s1,c1cc2c(ncnc2NCc2cccnc2)s1,2139597,2531831,[*:1]c1ccccc1>>[*:1]c1cccnc1,[*:1]CNc1ncnc2sccc21")

!head sample_db_input_trans_smarts.txt

!python $RDBASE/Contrib/mmpa/search_mmp_db.py -t trans_smarts <sample_db_input_trans_smarts.txt

showMMPs("c>>n,ts,c1cc2c(ncnc2NCc2ccccc2)s1,c1cc2c(ncnc2NCc2cccnc2)s1,2139597,2531831,[*:1]NCc1ccccc1>>[*:1]NCc1cccnc1,[*:1]c1ncnc2sccc21")