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Smiles reader #28

Merged
merged 25 commits into from
Aug 24, 2020
Merged

Smiles reader #28

merged 25 commits into from
Aug 24, 2020

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martimunicoy
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@martimunicoy martimunicoy commented Aug 24, 2020 •
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@martimunicoy
Fix solvent parameters file name
1d1ff9c
@martimunicoy
Merge branch 'devel' into bug_fixing
2f3605d
@martimunicoy
Add TODO regarding the extension of the core
01a1d9a
@martimunicoy
Set core to hold one rotatable bond
ceeb681
@martimunicoy
Improvements in rotamers tests
7dbdbd7
@martimunicoy
Fix type of terminal rotamers to ignore parameter
a404194
@martimunicoy
Reformat rotamer classes
3628443
@martimunicoy
Fix minor typo
a01cdba
@martimunicoy
Fix bugs in main
4c64a83
@martimunicoy
Remove code to include a rotatable bond to core
139cb76
@martimunicoy
Enhance rotatable bonds detector
5d92948
@martimunicoy
Fix bugs
11664e9
@martimunicoy
Fix typos
dbcd143
@martimunicoy
Fix bug in the rotatable bond detector
59b9df1
@martimunicoy
Fix bug in the rotamer graph computer
28f8181
@martimunicoy
Add specific conditions to rotatable bond detector
d27acde
@martimunicoy
Improve rotamer handlers and parameters
1978cd2
@martimunicoy
Add function to construct RDKit molecule from SMILES
a8f6c43
@martimunicoy
Atom names for SMILES and fix other bugs
3ae90b4
@martimunicoy
Add Molecule example
637640a
@martimunicoy
Update Parameterize.ipynb
b2d86f0
@martimunicoy
Add asserts to validate the method
ad898af
@martimunicoy
Assign atom names when loading an SMILES molecule
b972901
@martimunicoy
Update rotamers test
975f4f0
@martimunicoy
Clean rotamer class
bc129cd
This was linked to issues Aug 24, 2020
Construct offpele's molecule from SMILES #27
Closed
Is RDKit correctly assigning connectivities from ligand PDBs? #23
Closed
@martimunicoy martimunicoy merged commit 91a3af7 into devel Aug 24, 2020
@martimunicoy martimunicoy deleted the smiles_reader branch August 24, 2020 20:29
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Construct offpele's molecule from SMILES Is RDKit correctly assigning connectivities from ligand PDBs?
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@martimunicoy