aa_functional_groups

mbuild_polybuild.aa_functional_groups

Description

This module provides all-atom functional groups.

These functional groups can be used to build complex molecular systems by combining them with other components. Each functional group is represented as a class that inherits from mb.Compound.

Available Functional Groups

  • Amide: An amide group (-C(=O)N(H)-).

  • Ammonium: An ammonium group.

  • Ester: An ester group (-C(=O)O-).

  • MEA: A monoethanolamine group.

  • MHTA: A methylhydroxypropylthioacetate group.

  • MPTB: A methoxyphenylthiobutanol group.

  • PTP: A pyridinylthiopropanol group.

  • Phenyl: A phenyl group.

  • Sulfonate: A sulfonate group (-S(=O)2O-).

  • TFTB: A trifluoroethylthiobutanol group.

  • TFTP: A tridecafluorooctylthiopropanol group.

  • TMSTB: A trimethylsilylpropylthiobutanol group.

Examples

>>> from mbuild_polybuild.aa_functional_groups import MHTA
>>> mhta = MHTA()
>>> mhta.save("methylhydroxypropylthioacetate.mol2", overwrite=True)

amide

Amide moiety.

ammonium

Ammonium moiety.

ester

Ester moiety.

mea

Monoethanolamine (MEA) moiety.

mhta

Methylhydroxypropylthioacetate (MHTA) moiety.

mptb

Methoxyphenylthiobutanol (MPTB) moiety.

phenyl

Phenyl moiety.

ptp

Pyridinylthiopropanol (PTP) moiety.

sulfonate

Sulfonate moiety.

tftb

Trifluoroethylthiobutanol (TFTB) moiety.

tftp

Tridecafluorooctylthiopropanol (TFTP) moiety.

tmstb

Trimethylsilylpropylthiobutanol (TMSTB) moiety.