OEFragBuilderModeΒΆ

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 rigorous fragment 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