sorry for the h mistake and thank you for the correction........
I was wondering why the code did not look as in the Spyder
IT LOOKS MUCH BETTER NOW!
in case it may help
I copy only part of the response I got in printing the chunk.
The whole response is too long and repetitive.
A similar response but no writing into the f3 file I also got for the past_mol
I was wondering why the code did not look as in the Spyder
IT LOOKS MUCH BETTER NOW!
in case it may help
I copy only part of the response I got in printing the chunk.
The whole response is too long and repetitive.
A similar response but no writing into the f3 file I also got for the past_mol
este es el chunk ['$$$$\n', 'SN00061212\n', ' MOLSOFT 05232012283D\n', '\n', ' 29 31 0 0 1 0 0 0 0 0999 V2000\n', ' -2.5297 -2.4022 2.4992 C 0 0 0\n', ' -1.8603 -3.4215 1.5206 C 0 0 1\n', ' -2.5952 -4.6872 1.6711 C 0 0 0\n', ' -3.2796 -5.3088 0.6861 C 0 0 0\n', ' -3.2358 -4.8021 -0.7014 C 0 0 1\n', ' -3.0525 -3.2406 -0.7393 C 0 0 1\n', ' -1.6967 -2.9261 0.0084 C 0 0 2\n', ' -0.5549 -3.7391 -0.7170 C 0 0 0\n', ' -0.7971 -5.1562 -0.8270 O 0 0 0\n', ' -2.0569 -5.5631 -1.4200 C 0 0 2\n', ' -2.0751 -5.6523 -2.9172 C 0 0 0\n', ' -3.2273 -6.1186 -3.5968 C 0 0 0\n', ' -3.2244 -6.3264 -4.9890 C 0 0 0\n', ' -2.0595 -6.0874 -5.7506 C 0 0 0\n', ' -0.9108 -5.5949 -5.0902 C 0 0 0\n', ' -0.9223 -5.3978 -3.6942 C 0 0 0\n', ' 0.2491 -5.3726 -5.7884 O 0 0 0\n', ' 0.4796 -3.9888 -6.1095 C 0 0 0\n', ' -1.9315 -6.3428 -7.0948 O 0 0 0\n', ' -2.7915 -6.7823 -8.0650 C 0 0 0\n', ' -4.0152 -6.9626 -7.8665 O 0 0 0\n', ' -2.2362 -7.0252 -9.4057 C 0 0 0\n', ' -1.2894 -1.4088 -0.0913 C 0 0 0\n', ' -0.0575 -1.1356 0.5988 O 0 0 0\n', ' 0.6757 0.0167 0.5273 C 0 0 0\n', ' 0.3414 0.9585 -0.2291 O 0 0 0\n', ' 1.9030 0.1537 1.3244 C 0 0 0\n', ' -3.2514 -2.6187 -2.1571 C 0 0 0\n', ' -3.9800 -6.5586 0.9889 C 0 0 0\n', ' 2 1 1\n', ' 2 7 1\n', ' 2 3 1\n', ' 3 4 2\n', ' 5 4 1\n', ' 4 29 1\n', ' 5 10 1\n', ' 5 6 1\n', ' 6 7 1\n', ' 6 28 1\n', ' 7 8 1\n', ' 7 23 1\n', ' 8 9 1\n', ' 10 9 1\n', ' 10 11 1\n', ' 11 16 2\n', ' 11 12 1\n', ' 12 13 2\n', ' 13 14 1\n', ' 14 15 2\n', ' 14 19 1\n', ' 15 16 1\n', ' 15 17 1\n', ' 17 18 1\n', ' 19 20 1\n', ' 20 21 2\n', ' 20 22 1\n', ' 23 24 1\n', ' 24 25 1\n', ' 25 26 2\n', ' 25 27 1\n', 'M END\n', '> <Molecule Name>\n', 'SN00061212\n', '\n', '> <128>\n', '5.063022e+18\n', '\n', '> <SNID>\n', 'SN00061212\n', '\n', '> <Molecule (InChI Key)>\n', 'VUNBDHKQBFCIFQ-SZXWFAPYSA-N\n', '\n', '> <Aromatic Atoms Count>\n', '6\n', '\n', '> <Aromatic Bonds Count>\n', '6\n', '\n', '> <Bond Count>\n', '31\n', '\n', '> <Hydrogen Bond Acceptors>\n', '4\n', '\n', '> <Hydrogen Bond Donors>\n', '0\n', '\n', '> <Rotatable Bonds Count>\n', '13\n', '\n', '> <Topological Polar Surface Area>\n', '71.06\n', '\n', '> <Molecular Weight>\n', '402.204239\n', '\n', '> <Molecular Formula>\n', 'C23H30O6\n', '\n', '> <Heavy Atoms Count>\n', '29\n', '\n', '> <IUPAC_name>\n', '[(1S.4S.5R.8S.9S)-4-[4-(acetyloxy)-3-methoxyphenyl]-6.8.9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate\n', '\n', '> <mass>\n', '402.48\n', '\n', '> <empirical_formula>\n', 'C23H30O6\n', '\n', '> <atomic_composition_%w>\n', 'C (68.64%) - H (7.51%) - O (23.85%)\n', '\n', '> <formal_charge>\n', '0\n', '\n', '> <H_bonds_acceptors>\n', '4\n', '\n', '> <H_bonds_donors>\n', '0\n', '\n', '> <logP>\n', '2.91\n', '\n', '> <topological_PSA>\n', '71.06\n', '\n', '> <molecular_polarizability>\n', '42.83\n', '\n', '> <molecular_polarizability_avg>\n', '44.24\n', '\n', '> <rotatable_bonds>\n', '7\n', '\n', '> <SMILES_format>\n', 'COC1=C(OC©=O)C=CC(=C1)[C@H]1OC[C@]2(COC©=O)[C@@H]©C=C©[C@H]1[C@@H]2C\n', '\n', '> <logD>\n', '0.00\t 2.91\n', ' 1.00\t 2.91\n', ' 2.00\t 2.91\n', ' 3.00\t 2.91\n', ' 4.00\t 2.91\n', ' 5.00\t 2.91\n', ' 6.00\t 2.91\n', ' 7.00\t 2.91\n', ' 8.00\t 2.91\n', ' 9.00\t 2.91\n', ' 10.00\t 2.91\n', ' 11.00\t 2.91\n', ' 12.00\t 2.91\n', ' 13.00\t 2.91\n', ' 14.00\t 2.91\n', '\n', '> <Balaba_index>\n', '1.57\n', '\n', '> <Harary_index>\n', '116.7\n', '\n', '> <hyper_Wiener_index>\n', '8998\n', '\n', '> <Platt_index>\n', '92\n', '\n', '> <Randic_index>\n', '13.69\n', '\n', '> <Szeged_index>\n', '3830\n', '\n', '> <Wiener_index>\n', '2200\n', '\n', '> <Wiener_polarity>\n', '54\n', '\n', '> <vdwaals_surface_area>\n', '622.51\n', '\n', '> <Accessible_Surface_Area>\n', '667.57\n', '\n', '> <ASA_positive>\n', '531.35\n', '\n', '> <ASA_negative>\n', '136.22\n', '\n', '> <ASA_hydrophobic>\n', '566.71\n', '\n', '> <ASA_polar>\n', '100.86\n', '\n', '> <charge_distribution>\n', '0.00\t 0.00\n', ' 1.00\t 0.00\n', ' 2.00\t 0.00\n', ' 3.00\t 0.00\n', ' 4.00\t 0.00\n', ' 5.00\t 0.00\n', ' 6.00\t 0.00\n', ' 7.00\t 0.00\n', ' 8.00\t 0.00\n', ' 9.00\t 0.00\n', ' 10.00\t 0.00\n', ' 11.00\t 0.00\n', ' 12.00\t 0.00\n', ' 13.00\t 0.00\n', ' 14.00\t 0.00\n', '\n', '> <H_bonds_acceptors_multiplicity>\n', '8\n', '\n', '> <H_bonds_donors_multiplicity>\n', '0\n', '\n', '> <H_bonds_accep_avg_multiplicity>\n', '0.00\t 8.00\n', ' 1.00\t 8.00\n', ' 2.00\t 8.00\n', ' 3.00\t 8.00\n', ' 4.00\t 8.00\n', ' 5.00\t 8.00\n', ' 6.00\t 8.00\n', ' 7.00\t 8.00\n', ' 8.00\t 8.00\n', ' 9.00\t 8.00\n', ' 10.00\t 8.00\n', ' 11.00\t 8.00\n', ' 12.00\t 8.00\n', ' 13.00\t 8.00\n', ' 14.00\t 8.00\n', '\n', '> <H_bonds_donor_avg_multiplicity>\n', '0.00\t 0.00\n', ' 1.00\t 0.00\n', ' 2.00\t 0.00\n', ' 3.00\t 0.00\n', ' 4.00\t 0.00\n', ' 5.00\t 0.00\n', ' 6.00\t 0.00\n', ' 7.00\t 0.00\n', ' 8.00\t 0.00\n', ' 9.00\t 0.00\n', ' 10.00\t 0.00\n', ' 11.00\t 0.00\n', ' 12.00\t 0.00\n', ' 13.00\t 0.00\n', ' 14.00\t 0.00\n', '\n', '> <refractivity>\n', '108.6\n', '\n', '> <resonant_structures>\n', '12\n', '\n', '> <number_of_bonds>\n', '61\n', '\n', '> <number_of_double_bonds>\n', '0\n', '\n', '> <aliphatic_bonds>\n', '25\n', '\n', '> <aromatic_bonds>\n', '6\n', '\n', '> <chain_bonds>\n', '15\n', '\n', '> <number_of_ring_bonds>\n', '16\n', '\n', '> <number_of_atoms>\n', '59\n', '\n', '> <aliphatic_atoms>\n', '23\n', '\n', '> <aliphatic_rings>\n', '2\n', '\n', '> <aliphatic_rings_5_atoms>\n', '0\n', '\n', '> <aliphatic_rings_6_atoms>\n', '2\n', '\n', '> <C_aliphatic_rings>\n', '1\n', '\n', '> <fused_aliphatic_rings>\n', '2\n', '\n', '> <hetero_aliphatic_rings>\n', '1\n', '\n', '> <aromatic_atoms>\n', '6\n', '\n', '> <aromatic_rings>\n', '1\n', '\n', '> <aromatic_rings_5_atoms>\n', '0\n', '\n', '> <aromatic_rings_6_atoms>\n', '1\n', '\n', '> <C_aromatic_rings>\n', '1\n', '\n', '> <fused_aromatic_rings>\n', '0\n', '\n', '> <hetero_aromatic_rings>\n', '0\n', '\n', '> <chain_atoms>\n', '14\n', '\n', '> <cyclomatic_num>\n', '3\n', '\n', '> <C_rings>\n', '2\n', '\n', '> <atom_in_ring>\n', '15\n', '\n', '> <number_of_rings>\n', '3\n', '\n', '> <atoms_in_rings>\n', '0;1;1;1;2;2;2;1;1;1;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0\n', '\n', '> <rings_5_atoms>\n', '0\n', '\n', '> <rings_6_atoms>\n', '3\n', '\n', '> <ring_systems>\n', '2\n', '\n', '> <ring_systems_5_atoms>\n', '0\n', '\n', '> <ring_systems_6_atoms>\n', '0\n', '\n', '> <fused_rings>\n', '2\n', '\n', '> <hetero_rings>\n', '1\n', '\n', '> <largest_ring_size>\n', '6\n', '\n', '> <largest_ring_system_size>\n', '2\n', '\n', '> <smallest_ring_size>\n', '6\n', '\n', '> <smallest_ring_system_size>\n', '1\n', '\n', '> <asymmetric_atoms>\n', '5\n', '\n', '> <stereogenic_tetrahedral_atoms>\n', '5\n', '\n', '> <maximal_proj_area>\n', '113.32\n', '\n', '> <maximal_proj_radius>\n', '8.67\n', '\n', '> <minimal_proj_area>\n', '62.18\n', '\n', '> <minimal_proj_radius>\n', '6.25\n', '\n', '$$$$\n', '$$$$\n', '$$$$\n', '$$$$\n', '$$$$\n', '$$$$\n', 'SN00134795\n', ' MOLSOFT 05232012283D\n', '\n', ' 9 8 0 0 1 0 0 0 0 0999 V2000\n', ' -0.5798 5.2074 2.1007 C 0 0 0\n', ' -1.6443 4.1066 2.2683 C 0 0 0\n', ' -1.0374 2.8112 2.1307 O 0 0 0\n', ' -1.3709 1.8071 1.2614 C 0 0 0\n', ' -2.3204 1.9459 0.4526 O 0 0 0\n', ' -0.6004 0.5370 1.2892 C 0 0 2\n', ' 0.0641 0.2907 -0.0115 C 0 0 0\n', ' 1.3023 0.1233 -0.0914 O 0 0 0\n', ' -1.4899 -0.6779 1.6621 C 0 0 0\n', ' 1 2 1\n', ' 2 3 1\n', ' 3 4 1\n', ' 4 5 2\n', ' 6 4 1\n', ' 6 9 1\n', ' 6 7 1\n', ' 7 8 2\n', 'M END\n', '> <Molecule Name>\n', 'SN00134795\n', '\n', '> <128>\n', '-2.590631e+18\n', '\n', '> <SNID>\n', 'SN00134795\n', '\n', '> <Molecule (InChI Key)>\n', 'VVCYNVCCODBCOE-YFKPBYRVSA-N\n', '\n', '> <Aromatic Atoms Count>\n', '0\n', '\n', '> <Aromatic Bonds Count>\n', '0\n', '\n', '> <Bond Count>\n', '8\n', '\n', '> <Hydrogen Bond Acceptors>\n', '3\n', '\n', '> <Hydrogen Bond Donors>\n', '0\n', '\n', '> <Rotatable Bonds Count>\n', '6\n', '\n', '> <Topological Polar Surface Area>\n', '43.37\n', '\n', '> <Molecular Weight>\n', '130.062994\n', '\n', '> <Molecular Formula>\n', 'C6H10O3\n', '\n', '> <Heavy Atoms Count>\n', '9\n', '\n', '> <IUPAC_name>\n', 'ethyl (2S)-2-methyl-3-oxopropanoate\n', '\n', '> <mass>\n', '130.14\n', '\n', '> <empirical_formula>\n', 'C6H10O3\n', '\n', '> <atomic_composition_%w>\n', 'C (55.37%) - H (7.74%) - O (36.88%)\n', '\n', '> <formal_charge>\n', '0\n', '\n', '> <H_bonds_acceptors>\n', '2\n', '\n', '> <H_bonds_donors>\n', '0\n', '\n', '> <logP>\n', '0.56\n', '\n', '> <topological_PSA>\n', '43.37\n', '\n', '> <molecular_polarizability>\n', '12.68\n', '\n', '> <molecular_polarizability_avg>\n', '13.16\n', '\n', '> <rotatable_bonds>\n', '4\n', '\n', '> <SMILES_format>\n', 'CCOC(=O)[C@@H]©C=O\n', '\n', '> <logD>\n', '0.00\t 0.56\n', ' 1.00\t 0.56\n', ' 2.00\t 0.56\n', ' 3.00\t 0.56\n', ' 4.00\t 0.56\n', ' 5.00\t 0.56\n', ' 6.00\t 0.56\n', ' 7.00\t 0.55\n', ' 8.00\t 0.55\n', ' 9.00\t 0.46\n', ' 10.00\t 0.02\n', ' 11.00\t -0.78\n', ' 12.00\t -1.37\n', ' 13.00\t -1.52\n', ' 14.00\t -1.54\n', '\n', '> <Balaba_index>\n', '3.32\n', '\n', '> <Harary_index>\n', '17.77\n', '\n', '> <hyper_Wiener_index>\n', '215\n', '\n', '> <Platt_index>\n', '1..............................
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