Datasets:
SinaMostafanejad
commited on
Commit
·
5e7e57b
1
Parent(s):
01b18fc
adds the pm7 sdf tags file
Browse files- pm7_sdf_tags.txt +28 -0
pm7_sdf_tags.txt
ADDED
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| 1 |
+
net charge
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| 2 |
+
spin multiplicity
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| 3 |
+
MOPAC dataset name
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| 4 |
+
Open Babel canonical SMILES
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+
Open Babel version
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+
OpenEye canonical SMILES
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| 7 |
+
OpenEye version
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| 8 |
+
RDKit canonical SMILES
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| 9 |
+
RDKit version
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description#MOPAC
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| 11 |
+
keywords#MOPAC
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| 12 |
+
reference energy#MOPAC
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| 13 |
+
reference energy,units#MOPAC
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| 14 |
+
constant pressure heat capacity#experiment
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| 15 |
+
constant pressure heat capacity,units#experiment
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| 16 |
+
dipole moment#experiment
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| 17 |
+
dipole moment,reference#experiment
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| 18 |
+
dipole moment,units#experiment
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| 19 |
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enthalpy of formation#experiment
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| 20 |
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enthalpy of formation,stderr#experiment
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| 21 |
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enthalpy of formation,reference#experiment
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| 22 |
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enthalpy of formation,units#experiment
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| 23 |
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entropy#experiment
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| 24 |
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entropy,units#experiment
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| 25 |
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ionization energy#experiment
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| 26 |
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ionization energy,stderr#experiment
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| 27 |
+
ionization energy,reference#experiment
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| 28 |
+
ionization energy,units#experiment
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