from ugropy import abdulelah_gani_t, abdulelah_gani, instantiate_mol_object
import pandas as pd
import numpy as np
from rdkit.Chem import Draw
from rdkit import Chem
df = pd.read_csv("../abdulelah_gani_frags/gf.csv", index_col="SMILES", sep="|", comment="?")
primary = np.linspace(351, 424, 74, dtype=int).astype(str)
df = df[primary]
df.rename(columns=lambda col: int(col) if col.isdigit() else col, inplace=True)
df.dropna(inplace=True)
for idx, smiles in enumerate(df.index):
try:
solution = abdulelah_gani_t.get_groups(smiles, "smiles")
except Exception as e:
print(smiles, idx)
raise e
# Filtrar las columnas de la fila que no sean iguales a 0
row = df.loc[smiles]
if isinstance(row, pd.DataFrame):
row = row.iloc[0]
row = row[row != 0]
# Convertir la fila filtrada a diccionario
row_dict = row.to_dict()
# Eliminar las llaves 372 y 373 para la comparación
#row_dict.pop(372, None)
#row_dict.pop(373, None)
solution_dict = solution.subgroups_numbers.copy()
#solution_dict.pop(372, None)
#solution_dict.pop(373, None)
# Verificar si ninguna solución tiene subgroups_numbers igual a row_dict
if solution_dict != row_dict:
print(smiles)
print(idx)
print("Subgrupos:")
print(str(solution.subgroups)) # Convertir a string y unir con saltos de línea
print("Subgrupos por número:")
print(str(solution.subgroups_numbers)) # Convertir a string y unir con saltos de línea
print("Gani: ")
print(row_dict)
gani_groups = {}
for group, ocurr in row_dict.items():
group_name = abdulelah_gani_t.subgroups_info.loc[abdulelah_gani_t.subgroups_info["group_number"] == group].index[0]
gani_groups[group_name] = ocurr
print("Gani group names:")
print(gani_groups)
wrong_smiles = smiles
break
OCCN(CCO)CCO
172
Subgrupos:
{'OH-(CHp)k-NHx-(CHn)m-OH (m,k>0; p,n,x in 0..2)': 3}
Subgrupos por número:
{357: 3}
Gani:
{}
Gani group names:
{}
mol = instantiate_mol_object(wrong_smiles, "smiles")
abdulelah_gani_t.detect_fragments(mol)
{'OH-(CHp)k-NHx-(CHn)m-OH (m,k>0; p,n,x in 0..2)_0': (3, 2, 1, 0, 4, 5, 6),
'OH-(CHp)k-NHx-(CHn)m-OH (m,k>0; p,n,x in 0..2)_1': (3, 2, 1, 0, 7, 8, 9),
'OH-(CHp)k-NHx-(CHn)m-OH (m,k>0; p,n,x in 0..2)_2': (3, 4, 5, 6, 7, 8, 9)}
sol = abdulelah_gani_t.get_groups(wrong_smiles, "smiles")
sol.draw(width=700)
sm = abdulelah_gani.get_groups(wrong_smiles, "smiles")
sm.ig_formation_gibbs