OEPlaceHydrogensMoverClassΒΆ

This namespace contains constants used by the OEPlaceHydrogensMoverNote class to describe each “mover” (movable functional group processed by OEPlaceHydrogens).

AmideNO

Terminal amide group, as in asparagine or glutamine (flippable).

AroN

Aromatic nitrogen other than an imidazole, deprotonated when coordinating a metal.

AroCH3

Aromatic methyl group. Has two rotational states, always placing one methyl hydrogen in the ring plane.

Background

Collection of non-moving atoms surrounding another mover. For waters, other movers are treated as background.

COOH

Protonated carboxylic acid (or analog). Hydrogen is rotated and group flipped.

DH

Donor with rotatable hydrogen, as in serene, theonine, tyrosine, cysteine, or ribose. Rotational states based on interactions with nearby hydrogen bond donors and acceptors.

Imidazole

Imidazole group, as in histidine (maximum of six states: two flip states times three protonation states HD1, HE2, and plus (+) charged with both HD1 & HE2). If between two metals, can instead be doubly deprotonated with a negative (-) charge.

Max

The total number of different mover classes.

N

Non-aromatic nitrogen deprotonated when coordinating a metal.

NH

Secondary amine in aniline analog (pyramidal, three H orientations).

NH2

Neutral amine in aniline analog (pyramidal, six H2 orientations).

NH3

Ionized primary amine, as in lysine (rotates).

SCH3

Methyl attached to a sulfur, as in methionine (low rotational barrier, high number of orientations sampled).

Water

Water or hydrogen sulfide, a water analog (each can have many orientation states). Waters are not included in mover clusters to avoid combinatorial explosion, instead they are optimized after other movers.