rdkit&python | 清洗化学反应脚本

from rdkit import Chem

def canonicalizatonsmi(smi):
    newsmi = Chem.MolToSmiles(Chem.MolFromSmiles(smi))
    return newsmi
    
def canon_reaction(rxnstring):
    #print("rxnstring:",rxnstring)
    r,p =rxnstring.split('>>')
    rs = r.split('.')
    #print("rs",rs)
    ps = p.split('.')
    #print("ps",p)
    rscans=[]
    pscans=[]
    for reactant in rs:
        temp=canonicalizatonsmi(reactant)
        #print(reactant,temp)
        rscans.append(temp)
    for product in ps:
        pscans.append(canonicalizatonsmi(product))
        
    rscan='.'.join(sorted(rscans))
    pscan='.'.join(pscans)
    newrxnsring='%s>>%s'%(rscan,pscan)
    return newrxnsring

from rdkit import Chem
rxnstring= '[H]C([H])([H])Oc1ccc(CCNC=O)cc1OC([H])([H])[H]>>[H]C([H])([H])Oc1cc2c(cc1OC([H])([H])[H])CCN=C2'
canon_reaction(rxnstring)

‘COc1ccc(CCNC=O)cc1OC>>COc1cc2c(cc1OC)CCN=C2’