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DeepFl-LogP.py
1414 lines (1200 loc) · 36.7 KB
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DeepFl-LogP.py
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#!/usr/bin/env python3
# -*- coding: utf-8 -*-
"""
Created on Wed Apr 15 09:59:00 2020
@author: Kareem Soliman
"""
import numpy as np
import pandas as pd
from rdkit import Chem
import tensorflow as tf
from tensorflow import keras
#from keras.models import load_model
model = tf.keras.models.load_model(r"2020_DNN_v44_epoch_78_r0.892_rms0.359.h5")
mol_smile = input("Enter molecule: ")
mol = Chem.MolFromSmiles(mol_smile)
"""**Functions**"""
from rdkit import rdBase
from rdkit import RDConfig
from rdkit.Chem import Descriptors
from rdkit import DataStructs
def myfunction():
value = mol.GetNumAtoms()
return value
def fr_Trithiolane(mol):
patt = Chem.MolFromSmarts('[#16]-[#6]-1-[#6]-[#16]-[#16]-[#16]-1')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_Dithiolane(mol):
patt = Chem.MolFromSmarts('[#16]-[#6]-1-[#6]-[#16]-[#16]-[#16]-1')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_DiSulf(mol):
patt = Chem.MolFromSmarts('[#16](-[#16]-[*])-[*]')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_Chlorobenzene(mol):
patt = Chem.MolFromSmarts('c1ccc(cc1)-[Cl]')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_dichlorobenzene12(mol):
patt = Chem.MolFromSmarts('c1ccc(c(c1)-[Cl])-[Cl]')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_dichlorobenzene14(mol):
patt = Chem.MolFromSmarts('c1cc(ccc1-[Cl])-[Cl]')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_C4(mol):
patt = Chem.MolFromSmarts('[#6]-[#6]-[#6]-[#6]')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_C8(mol):
patt = Chem.MolFromSmarts('[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_propanoic_SMART(mol):
patt = Chem.MolFromSmarts('[#8]-[#6]-[#6]-[#6](=[#8])-[#8]')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_propanoic(mol):
patt = Chem.MolFromSmarts('[#8]-[#6]-[#6]-[#6](=[#8])-[#8]')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_urea(mol):
patt = Chem.MolFromSmarts('[#6](-[#7])(=[#8])-[#7]-[#6]')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_so2(mol):
patt = Chem.MolFromSmarts('[#16](=[#8])(=[#8])-[#8-]')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_quinoline(mol):
patt = Chem.MolFromSmarts('c1ccc2c(c1)cccn2')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_cyclpropnitro(mol):
patt = Chem.MolFromSmarts('[#6]-1-[#6]-[#7]-1')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_Thiadiazole(mol):
patt = Chem.MolFromSmarts('c1nncs1')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_dioxolane(mol):
patt = Chem.MolFromSmarts('[#6]-1-[#6]-[#8]-[#6]-[#8]-1')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_Pyrazinedihydro(mol):
patt = Chem.MolFromSmarts('[#6]-1-[#6]-[#7]=[#6]-[#6]=[#7]-1')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_pyridine(mol):
patt = Chem.MolFromSmarts('c1ccncc1')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_betalactone(mol):
patt = Chem.MolFromSmarts('[#6]-1-[#6]-[#8]-[#6]-1=[#8]')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_nitrosomorpholine(mol):
patt = Chem.MolFromSmarts('[#6]-1-[#6]-[#8]-[#6]-[#6]-[#7]-1-[#7]=[#8]')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_dichlorodioxane(mol):
patt = Chem.MolFromSmarts('[#6]-1-[#6]-[#8]-[#6](-[#6](-[#8]-1)-[Cl])-[Cl]')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_dioxane(mol):
patt = Chem.MolFromSmarts('[#6]-1-[#6]-[#8]-[#6]-[#6]-[#8]-1')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_metTHF(mol):
patt = Chem.MolFromSmarts('[#6]-[#6]-1-[#6]-[#6]-[#6]-[#8]-1')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_4pyranone(mol):
patt = Chem.MolFromSmarts('[#6]-1=[#6]-[#8]-[#6]=[#6]-[#6]-1=[#8]')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_THF(mol):
patt = Chem.MolFromSmarts('[#6]-1-[#6]-[#6]-[#8]-[#6]-1')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_Dimethoxyethane(mol):
patt = Chem.MolFromSmarts('[#6]-[#8]-[#6]-[#6]-[#8]-[#6]')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_Dihydropyran(mol):
patt = Chem.MolFromSmarts('[#6]-1-[#6]-[#6]=[#6]-[#8]-[#6]-1')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_Tetrahydropyran(mol):
patt = Chem.MolFromSmarts('[#6]-1-[#6]-[#6]-[#8]-[#6]-[#6]-1')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_Isoxazole(mol):
patt = Chem.MolFromSmarts('c1conc1')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_Thiazole(mol):
patt = Chem.MolFromSmarts('c1cscn1')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_Pyridazine(mol):
patt = Chem.MolFromSmarts('c1ccnnc1')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_Pyrimidine(mol):
patt = Chem.MolFromSmarts('c1cncnc1')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_Pyrazine(mol):
patt = Chem.MolFromSmarts('c1cnccn1')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_Dimethylisoxazole(mol):
patt = Chem.MolFromSmarts('[#6]-c1cc(no1)-[#6]')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_Oxetane(mol):
patt = Chem.MolFromSmarts('[#6]-1-[#6]-[#8]-[#6]-1')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_Arginine(mol):
patt = Chem.MolFromSmarts('[#6](-[#6]-[#6](-[#6](=[#8])-[#7])-[#7])-[#6]-[#7]=[#6](-[#7])-[#7]')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_Proline(mol):
patt = Chem.MolFromSmarts('[#6]-1-[#6]-[#6](-[#7]-[#6]-1)-[#6](=[#8])-[#7]')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_Tryptophane(mol):
patt = Chem.MolFromSmarts('c1ccc2c(c1)c(cn2)-[#6]-[#6](-[#6](=[#8])-[#7])-[#7]')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_Alanine(mol):
patt = Chem.MolFromSmarts('[#6]-[#6](-[#6](=[#8])-[#7])-[#7]')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_Lysine(mol):
patt = Chem.MolFromSmarts('[#6](-[#6]-[#6]-[#7])-[#6]-[#6](-[#6](=[#8])-[#7])-[#7]')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_Phenylalanine(mol):
patt = Chem.MolFromSmarts('c1ccc(cc1)-[#6]-[#6](-[#6](=[#8])-[#7])-[#7]')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_Tyrosine(mol):
patt = Chem.MolFromSmarts('c1cc(ccc1-[#6]-[#6](-[#6](=[#8])-[#7])-[#7])-[#8]')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_Methionine(mol):
patt = Chem.MolFromSmarts('[#6]-[#16]-[#6]-[#6]-[#6](-[#6](=[#8])-[#7])-[#7]')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_Leucine(mol):
patt = Chem.MolFromSmarts('[#6]-[#6](-[#6])-[#6]-[#6](-[#6](=[#8])-[#7])-[#7]')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_Isoleucine(mol):
patt = Chem.MolFromSmarts('[#6]-[#6]-[#6](-[#6])-[#6](-[#6](=[#8])-[#8])-[#7]')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_Valine(mol):
patt = Chem.MolFromSmarts('[#6]-[#6](-[#6])-[#6](-[#6](=[#8])-[#8])-[#7]')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_Glutamate(mol):
patt = Chem.MolFromSmarts('[#6](-[#6]-[#6](=[#8])-[#8])-[#6](-[#6](=[#8])-[#7])-[#7]')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_Glutamine(mol):
patt = Chem.MolFromSmarts('[#6](-[#6]-[#6](=[#8])-[#7])-[#6](-[#6](=[#8])-[#7])-[#7]')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_Aspartate(mol):
patt = Chem.MolFromSmarts('[#6](-[#6](-[#6](=[#8])-[#8])-[#7])-[#6](=[#8])-[#7]')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_Glycine(mol):
patt = Chem.MolFromSmarts('[#6](-[#6](=[#8])-[#7])-[#7]')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_Histidine(mol):
patt = Chem.MolFromSmarts('c1c(ncn1)-[#6]-[#6](-[#6](=[#8])-[#8])-[#7]')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_Serine(mol):
patt = Chem.MolFromSmarts('[#6](-[#6](-[#6](=[#8])-[#7])-[#7])-[#8]')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_Threonine(mol):
patt = Chem.MolFromSmarts('[#6]-[#6](-[#6](-[#6](=[#8])-[#8])-[#7])-[#8]')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_Asparagine(mol):
patt = Chem.MolFromSmarts('[#6](-[#6](-[#6](=[#8])-[#7])-[#7])-[#6](=[#8])-[#7]')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_Cysteine(mol):
patt = Chem.MolFromSmarts('[#6](-[#6](-[#6](=[#8])-[#7])-[#7])-[#16]')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_Chromene(mol):
patt = Chem.MolFromSmarts('[#6]-2-[#6]=[#6]-c1ccccc1-[#8]-2')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_Chromene_2(mol):
patt = Chem.MolFromSmarts('[#6]-2-[#6]-[#6]-c1ccccc1-[#8]-2')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_Chromane(mol):
patt = Chem.MolFromSmarts('[#6]-2-[#6]-c1ccccc1-[#8]-[#6]-2')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_Chromanone(mol):
patt = Chem.MolFromSmarts('[#6]-2-[#6]-[#8]-c1ccccc1-[#6]-2=[#8]')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_Chromone_2(mol):
patt = Chem.MolFromSmarts('[#6]-2-[#6]-[#8]-c1ccccc1-[#6]-2=[#8]')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_Furan_2(mol):
patt = Chem.MolFromSmarts('[#6]-1-[#6]=[#6]-[#6]-[#8]-1')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_Oxazoline(mol):
patt = Chem.MolFromSmarts('[#6]-1-[#6]-[#8]-[#6]=[#7]-1')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_Nitrobenzene(mol):
patt = Chem.MolFromSmarts('c1ccc(cc1)-[#7+](=[#8])-[#8-]')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_Thiophene_N(mol):
patt = Chem.MolFromSmarts('[#7]-2-c1ccccc1-[#16]-[#6]-2')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_Quinolonium(mol):
patt = Chem.MolFromSmarts('[#6]-c3cc[n+]c4ccccc34')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_Benzimidazole(mol):
patt = Chem.MolFromSmarts('c1ccc2c(c1)ncn2')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_Chlorzoxazone(mol):
patt = Chem.MolFromSmarts('c1cc-2c(cc1-[Cl])-[#7]-[#6](=[#8])-[#8]-2')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_Naphthalene(mol):
patt = Chem.MolFromSmarts('c2ccc1ccccc1c2')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_Hbond(mol):
patt = Chem.MolFromSmarts('[O,N;!H0]-*~*-*=[$([C,N;R0]=O)]')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_quatNwC(mol):
patt = Chem.MolFromSmarts('[#6]-[#6]-[#6]-[#7+](-[#6])(-[#6])-[#6]')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_Ammoniopropyl(mol):
patt = Chem.MolFromSmarts('[#6]-[#7+](-[#6])-[#6]-[#6]-[#6]-[#7+]')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_Aniline(mol):
patt = Chem.MolFromSmarts('c1ccc(cc1)-[#7]')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_ACA(mol):
patt = Chem.MolFromSmarts('[*]-[#6]-[*]-[#6]')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_ANH(mol):
patt = Chem.MolFromSmarts('[*]-[#7]-[#1]')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_AN(mol):
patt = Chem.MolFromSmarts('[*]-[#7]')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_COdbO(mol):
patt = Chem.MolFromSmarts('[#6]=[#6]=[#8]')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_CdbNdbO(mol):
patt = Chem.MolFromSmarts('[#6]=[#7+]=[#8-]')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_CdbN(mol):
patt = Chem.MolFromSmarts('[#6]=[#7+]')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_CN(mol):
patt = Chem.MolFromSmarts('[#6]-[#7+]')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_NSO(mol):
patt = Chem.MolFromSmarts('[#7]=[#16]=[#8]')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_NN(mol):
patt = Chem.MolFromSmarts('[#7](=[#7+]=[*])-[*]')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_Etsub(mol):
patt = Chem.MolFromSmarts('c1cc[n+](cc1)-[*]')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_ringNO(mol):
patt = Chem.MolFromSmarts('[n+]1(c(oc2ccccc12)-[*])-[*]')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_Etplus(mol):
patt = Chem.MolFromSmarts('[n+]3(c1cc(ccc1c2ccc(cc2c3)-[#7])-[#7])-[*]')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_benzoicsulfonic(mol):
patt = Chem.MolFromSmarts('[#16](=[#8])(=[#8])(-[*])-[*]')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_Etroot(mol):
patt = Chem.MolFromSmarts('[#6]-[#7+](-[#6])(-[#6]-[#6]-[#6]-[n+]1ccccc1)-[#6]-[#6]-[#6]-[#7+](-[#6])(-[#6])-[#6]-[#6]-[#6]-[n+]2ccccc2')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_Benzoxazolium(mol):
patt = Chem.MolFromSmarts('[n+]1coc2ccccc12')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_Benzoxazol(mol):
patt = Chem.MolFromSmarts('[n]1coc2ccccc12')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_Dapi(mol):
patt = Chem.MolFromSmarts('c1cc(ccc1-[*])-[#6](=[#7])-[#7]')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_HemiBabim(mol):
patt = Chem.MolFromSmarts('c1ccc(cc1)-[#6](=[#7])-[#7]')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
def fr_HemiBabim_2(mol):
patt = Chem.MolFromSmarts('c1nc2c(n1)cccc2')
x = mol.HasSubstructMatch(patt)
x = int(x == True)
return x
# counting fragments
def ct_Trithiolane(mol):
patt = Chem.MolFromSmarts('[#16]-[#6]-1-[#6]-[#16]-[#16]-[#16]-1')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_Dithiolane(mol):
patt = Chem.MolFromSmarts('[#16]-[#6]-1-[#6]-[#16]-[#16]-[#16]-1')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_DiSulf(mol):
patt = Chem.MolFromSmarts('[#16](-[#16]-[*])-[*]')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_Chlorobenzene(mol):
patt = Chem.MolFromSmarts('c1ccc(cc1)-[Cl]')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_dichlorobenzene12(mol):
patt = Chem.MolFromSmarts('c1ccc(c(c1)-[Cl])-[Cl]')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_dichlorobenzene14(mol):
patt = Chem.MolFromSmarts('c1cc(ccc1-[Cl])-[Cl]')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_propanoic(mol):
patt = Chem.MolFromSmarts('[#8]-[#6]-[#6]-[#6](=[#8])-[#8]')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_urea(mol):
patt = Chem.MolFromSmarts('[#6](-[#7])(=[#8])-[#7]-[#6]')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
# new ends here
def ct_so2(mol):
patt = Chem.MolFromSmarts('[#16](=[#8])(=[#8])-[#8-]')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_quinoline(mol):
patt = Chem.MolFromSmarts('c1ccc2c(c1)cccn2')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_cyclpropnitro(mol):
patt = Chem.MolFromSmarts('[#6]-1-[#6]-[#7]-1')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_Thiadiazole(mol):
patt = Chem.MolFromSmarts('c1nncs1')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_dioxolane(mol):
patt = Chem.MolFromSmarts('[#6]-1-[#6]-[#8]-[#6]-[#8]-1')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_Pyrazinedihydro(mol):
patt = Chem.MolFromSmarts('[#6]-1-[#6]-[#7]=[#6]-[#6]=[#7]-1')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_pyridine(mol):
patt = Chem.MolFromSmarts('c1ccncc1')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_betalactone(mol):
patt = Chem.MolFromSmarts('[#6]-1-[#6]-[#8]-[#6]-1=[#8]')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_nitrosomorpholine(mol):
patt = Chem.MolFromSmarts('[#6]-1-[#6]-[#8]-[#6]-[#6]-[#7]-1-[#7]=[#8]')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_dichlorodioxane(mol):
patt = Chem.MolFromSmarts('[#6]-1-[#6]-[#8]-[#6](-[#6](-[#8]-1)-[Cl])-[Cl]')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_dioxane(mol):
patt = Chem.MolFromSmarts('[#6]-1-[#6]-[#8]-[#6]-[#6]-[#8]-1')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_metTHF(mol):
patt = Chem.MolFromSmarts('[#6]-[#6]-1-[#6]-[#6]-[#6]-[#8]-1')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_4pyranone(mol):
patt = Chem.MolFromSmarts('[#6]-1=[#6]-[#8]-[#6]=[#6]-[#6]-1=[#8]')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_THF(mol):
patt = Chem.MolFromSmarts('[#6]-1-[#6]-[#6]-[#8]-[#6]-1')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_Dimethoxyethane(mol):
patt = Chem.MolFromSmarts('[#6]-[#8]-[#6]-[#6]-[#8]-[#6]')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_Dihydropyran(mol):
patt = Chem.MolFromSmarts('[#6]-1-[#6]-[#6]=[#6]-[#8]-[#6]-1')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_Tetrahydropyran(mol):
patt = Chem.MolFromSmarts('[#6]-1-[#6]-[#6]-[#8]-[#6]-[#6]-1')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_Isoxazole(mol):
patt = Chem.MolFromSmarts('c1conc1')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_Thiazole(mol):
patt = Chem.MolFromSmarts('c1cscn1')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_Pyridazine(mol):
patt = Chem.MolFromSmarts('c1ccnnc1')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_Pyrimidine(mol):
patt = Chem.MolFromSmarts('c1cncnc1')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_Pyrazine(mol):
patt = Chem.MolFromSmarts('c1cnccn1')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_Dimethylisoxazole(mol):
patt = Chem.MolFromSmarts('[#6]-c1cc(no1)-[#6]')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_Oxetane(mol):
patt = Chem.MolFromSmarts('[#6]-1-[#6]-[#8]-[#6]-1')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_Arginine(mol):
patt = Chem.MolFromSmarts('[#6](-[#6]-[#6](-[#6](=[#8])-[#7])-[#7])-[#6]-[#7]=[#6](-[#7])-[#7]')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_Proline(mol):
patt = Chem.MolFromSmarts('[#6]-1-[#6]-[#6](-[#7]-[#6]-1)-[#6](=[#8])-[#7]')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_Tryptophane(mol):
patt = Chem.MolFromSmarts('c1ccc2c(c1)c(cn2)-[#6]-[#6](-[#6](=[#8])-[#7])-[#7]')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_Alanine(mol):
patt = Chem.MolFromSmarts('[#6]-[#6](-[#6](=[#8])-[#7])-[#7]')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_Lysine(mol):
patt = Chem.MolFromSmarts('[#6](-[#6]-[#6]-[#7])-[#6]-[#6](-[#6](=[#8])-[#7])-[#7]')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_Phenylalanine(mol):
patt = Chem.MolFromSmarts('c1ccc(cc1)-[#6]-[#6](-[#6](=[#8])-[#7])-[#7]')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_Tyrosine(mol):
patt = Chem.MolFromSmarts('c1cc(ccc1-[#6]-[#6](-[#6](=[#8])-[#7])-[#7])-[#8]')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_Methionine(mol):
patt = Chem.MolFromSmarts('[#6]-[#16]-[#6]-[#6]-[#6](-[#6](=[#8])-[#7])-[#7]')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_Leucine(mol):
patt = Chem.MolFromSmarts('[#6]-[#6](-[#6])-[#6]-[#6](-[#6](=[#8])-[#7])-[#7]')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_Isoleucine(mol):
patt = Chem.MolFromSmarts('[#6]-[#6]-[#6](-[#6])-[#6](-[#6](=[#8])-[#8])-[#7]')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_Valine(mol):
patt = Chem.MolFromSmarts('[#6]-[#6](-[#6])-[#6](-[#6](=[#8])-[#8])-[#7]')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_Glutamate(mol):
patt = Chem.MolFromSmarts('[#6](-[#6]-[#6](=[#8])-[#8])-[#6](-[#6](=[#8])-[#7])-[#7]')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_Glutamine(mol):
patt = Chem.MolFromSmarts('[#6](-[#6]-[#6](=[#8])-[#7])-[#6](-[#6](=[#8])-[#7])-[#7]')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_Aspartate(mol):
patt = Chem.MolFromSmarts('[#6](-[#6](-[#6](=[#8])-[#8])-[#7])-[#6](=[#8])-[#7]')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_Glycine(mol):
patt = Chem.MolFromSmarts('[#6](-[#6](=[#8])-[#7])-[#7]')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_Histidine(mol):
patt = Chem.MolFromSmarts('c1c(ncn1)-[#6]-[#6](-[#6](=[#8])-[#8])-[#7]')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_Serine(mol):
patt = Chem.MolFromSmarts('[#6](-[#6](-[#6](=[#8])-[#7])-[#7])-[#8]')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_Threonine(mol):
patt = Chem.MolFromSmarts('[#6]-[#6](-[#6](-[#6](=[#8])-[#8])-[#7])-[#8]')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_Asparagine(mol):
patt = Chem.MolFromSmarts('[#6](-[#6](-[#6](=[#8])-[#7])-[#7])-[#6](=[#8])-[#7]')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_Cysteine(mol):
patt = Chem.MolFromSmarts('[#6](-[#6](-[#6](=[#8])-[#7])-[#7])-[#16]')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_Chromene(mol):
patt = Chem.MolFromSmarts('[#6]-2-[#6]=[#6]-c1ccccc1-[#8]-2')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_Chromene_2(mol):
patt = Chem.MolFromSmarts('[#6]-2-[#6]-[#6]-c1ccccc1-[#8]-2')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_Chromane(mol):
patt = Chem.MolFromSmarts('[#6]-2-[#6]-c1ccccc1-[#8]-[#6]-2')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_Chromanone(mol):
patt = Chem.MolFromSmarts('[#6]-2-[#6]-[#8]-c1ccccc1-[#6]-2=[#8]')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_Chromone_2(mol):
patt = Chem.MolFromSmarts('[#6]-2-[#6]-[#8]-c1ccccc1-[#6]-2=[#8]')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_Furan_2(mol):
patt = Chem.MolFromSmarts('[#6]-1-[#6]=[#6]-[#6]-[#8]-1')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_Oxazoline(mol):
patt = Chem.MolFromSmarts('[#6]-1-[#6]-[#8]-[#6]=[#7]-1')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_Nitrobenzene(mol):
patt = Chem.MolFromSmarts('c1ccc(cc1)-[#7+](=[#8])-[#8-]')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_Thiophene_N(mol):
patt = Chem.MolFromSmarts('[#7]-2-c1ccccc1-[#16]-[#6]-2')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_Quinolonium(mol):
patt = Chem.MolFromSmarts('[#6]-c3cc[n+]c4ccccc34')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_Benzimidazole(mol):
patt = Chem.MolFromSmarts('c1ccc2c(c1)ncn2')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_Chlorzoxazone(mol):
patt = Chem.MolFromSmarts('c1cc-2c(cc1-[Cl])-[#7]-[#6](=[#8])-[#8]-2')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_Naphthalene(mol):
patt = Chem.MolFromSmarts('c2ccc1ccccc1c2')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_Hbond(mol):
patt = Chem.MolFromSmarts('[O,N;!H0]-*~*-*=[$([C,N;R0]=O)]')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_quatNwC(mol):
patt = Chem.MolFromSmarts('[#6]-[#6]-[#6]-[#7+](-[#6])(-[#6])-[#6]')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x
def ct_Ammoniopropyl(mol):
patt = Chem.MolFromSmarts('[#6]-[#7+](-[#6])-[#6]-[#6]-[#6]-[#7+]')
x = mol.GetSubstructMatches(patt)
x = len(x)
return x