OEFragBuilderModeΒΆ

Attention

PRELIMINARY-IMAGE This is a preliminary API until 2019.Oct and may be improved based on user feedback. It is currently available in C++ and Python.

This namespace contains constants that are used with OEFragBuilderOptions to control the defaults to be set for fragment building options. Different set of default options prepares the frag builder to generate structures that are suitable for different usage.

Default

Same as OEFragBuilderMode_Fast.

Dense

Options suitable for building fragments for molecule building with the OEMolBuilder in the OEOmegaSampling_Dense mode.

Option Non-Ring Ring Macrocycle
EnergyWindow 15.0 15.0 25.0
FragGen 40 1024 2000
FragKeep 1 1024 1024
RMS 0.05 0.05 0.1
TimeLimit 3600 3600 1800
StartFactor X 100 X

Fast

Options suitable for fast, on-the-fly building of fragments during molecule building with the OEMolBuilder.

Option Non-Ring Ring Macrocycle
EnergyWindow 8.0 8.0 25.0
FragGen 40 1024 2000
FragKeep 1 1024 1024
RMS 0.1 0.1 0.1
TimeLimit 400 400 1800
StartFactor X 2 X

Strict

Options suitable for regorous fragments structure generation, suitable for building fragment library with the OEMakeFragLib.

Option Non-Ring Ring Macrocycle
EnergyWindow 4.0 4.0 25.0
FragGen 40 50000 2000
FragKeep 1 1024 1024
RMS 0.1 0.1 0.1
TimeLimit 400 400 1800
StartFactor X 20 X