Dan Nealschneider

Generate a unique hash code for a molecule based on chemistry. If two molecules are chemically "the same", they should have the same hash. Used by Schrödinger's LiveDesign to determine...

In README.md

In https://github.com/schrodinger/coordgenlibs/pull/98, we disabled CoordgenFlipRingDOF. CoordgenFlipRingDOF was intended to swap between structures like the ones here below, in case for instance there were substituents on the nitrogen. But the way...

Coordgen is slower than RDKit's native 2d coordinate generation

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Coordgen is slower than RDKit's native 2d coordinate generation. Average speeds are about 100x slower, and in the worse cases, coordgen can take multiple seconds. The two tools don't do...

This issue: https://github.com/rdkit/rdkit/issues/3491 reports that coordgen gives pretty bad coordinates (lots of clashes or very long bonds) for a couple of molecules. ``` from rdkit import Chem from rdkit.Chem import...

Some headers that don't generate public code are installed in the installer.

Some coordgen templates don't match themselves

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There are some coordgen templates that don't match themselves! If I import the coordgen templates.mae file into Maestro and display the structures in the 2D viewer, the 2D view clearly...

Python `GetProp()` is very slow when the property is not present

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**Describe the bug** When a property isn't present, `GetProp()` calls are really slow. In Python, for dictionary-like objects, the standard idioms if you don't know whether a value is present...

text diffs on huge files are slow

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Ok, of course they are... But usually* when a dev commits the test, the test is passing, so the dev may not notice how preposterous a diff they are inadvertently...

Fix a minor grammar error in some docstrings.

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## Summary Fix a minor grammar error in some docstrings. it's means "it is". its is the possessive. ## Test Plan No plan, this is a docstring change that is...