# In[4]:
from nxrd.Compound import Compound
from classes import MCS_Finder
import kcf.converter as kcfco
# In[5]:
f = MCS_Finder("Streptomyces")
Cnlist = f.get_Cnlist_from_label2("C(C)-C(C)-C(C-C-C-C-C-C)-C-C-C-C-C-C-C-C-C")
# In[6]:
complist = [] * len(Cnlist)
for i in Cnlist:
complist.append(Compound())
print(complist)
# In[7]:
for i, Cn in enumerate(Cnlist):
complist[i].input_molfile('KNApSAck_mol/%s.mol' % (Cn))
complist[i].fit2d = False
print(Cn, i)
# In[8]:
veclist = [0] * len(Cnlist)
# In[9]:
import os
from classes import MCS_Finder
import datetime
import re
import sys
sys.path.append("../../module")
from rdkit.Chem import rdDepictor
import kcf.converter as kcfco
from rdkit import Chem
from nxrd.Compound import Compound
# In[2]:
c = Compound()
# In[3]:
hanni = []
for i in range(1, 52):
page = str(i)
with open("../../../database/knapsack-kcf/KNApSAck" + page + ".kcf")as f1:
clist = f1.read().split()
hanni.append(clist[1])
print(hanni)
# In[4]:
# In[7]:
import sys
# In[8]:
sys.path.append("../../module")
# In[9]:
from nxrd.Compound import Compound
# In[9]:
c = Compound()
for Cn in Cnlist:
with open('KNApSAck_mol/%s.mol' % (Cn)) as file:
molblock = file.read()
c.input_molblock(molblock)
c.fit2d = False
print(molblock)
break
# In[10]:
print(c.n_atoms, c.n_bonds)
# In[10]:
get_ipython().magic('matplotlib inline')
from rdkit.Chem import Draw
img = Draw.MolsToGridImage(mol_list,
legends=sorted(list(spedict2.items())[0][1]),
subImgSize=(400, 400))
img.save("dotpng/Rosa_test2-2.png")
# In[18]:
from nxrd.Compound import Compound
# In[19]:
comp = []
for i in mol_list:
temp = Compound()
temp.input_rdkmol(i)
comp.append(temp)
# In[20]:
print(comp)
# In[21]:
vec = []
for i in comp:
vec.append(kcfco.kcf_vec(i))
# In[22]: