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RDK props #398

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RDK props #398

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e47748a
added testing module for RDKit
Jan 12, 2023
22b33ec
variable holders for AtomicInput in compute function
Jan 13, 2023
a634296
properties driver will return canonical SMILES property
Jan 18, 2023
1635c8e
amino acids in stock molecules, incomplete changes to rdkit.py and
Jan 20, 2023
e929759
working on testing module and molecular descriptors in rdkit
Jan 23, 2023
53c4e06
removed amino acids from stock, added Ala w explicit Hs and 3D coords,
Jan 24, 2023
4a65fd9
test smiles in test_rdkit.py
Jan 24, 2023
9472450
linted prior changes with (Black)
Jan 24, 2023
d958743
rdkit compute returns calcinfo_natoms, linted stock_mols
Jan 25, 2023
827a076
fixed properties dict new entry syntax error
Jan 25, 2023
fbd080e
calcinfo_natom not calcinfo_natoms
Jan 25, 2023
2379c66
gradient driver with rdkit includes return_energy property
Jan 26, 2023
1afa545
minor refactoring with MolecularDescriptors class for new descriptors
Jan 31, 2023
46e1d69
complete bond types dictionary for connectivity in rdkit
Feb 1, 2023
4239c68
Merge branch 'RDK_props' of https://github.com/dr-marsmm/QCEngine int…
Feb 1, 2023
b9df2fa
all rdkit bond types can be accessed
Feb 2, 2023
3474896
3D amino acids with explicit hydrogens in stock_mols
Feb 3, 2023
0474c57
correctly formatted optimized amino acids in stock_mols
Feb 6, 2023
d4706d8
return_bondtype is static function, compute descriptors with
Feb 7, 2023
94ec7c8
explicit valence fix for some amino acids, sanitization flags
Feb 8, 2023
c9680cc
no 1.5 bonds in stock_mols, no stereochemistry returns None
Feb 8, 2023
0d28ad6
better molecule processing, partial ring info, gasteiger charges
Feb 21, 2023
a340728
full set of descriptors in rdkit
Feb 23, 2023
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