OMEGA 4.2.0¶
Spring 2022
New features¶
OMEGA torsion driving (i.e., in the
classic
,rocs
,fastrocs
,dense
, andpose
modes) now generate outputs that are consistent with outputs generated in themacrocycle
mode. The following outputs are generated by default:oeomega_mode_conformers.oeb.gz: Output molecule conformers
oeomega_mode_log.txt: Output run log
oeomega_mode_param.txt: Parameters file for re-running the job
oeomega_mode_rpt.csv: Output Report
OMEGA now supports
cxsmiles
file format with enhanced stereo information as input.A new command line parameter,
-flipper_enhstereo
, has been added to provide enhanced stereo support for stereo enumeration when-flipper
is set totrue
.OMEGA no longer supports writing outputs in non-3D file formats (e.g.
smi
).OMEGA now provides a detailed description of available modes when an invalid mode is presented in the command line.
OMEGA torsion driving (i.e., in the
classic
,rocs
,fastrocs
,dense
, andpose
modes) now reports correct defaults for parameters in the command line help.
Minor bug fixes¶
oeomega classic --help
now returns a list ofsimple
command line parameters. A list of all parameters can be viewed by typingoeomega classic --help all
Inputs for OMEGA command line range parameters (i.e.,
-erange
,-maxConfRange
, and-rmsrange
) have been simplified and now accept list-like parameters (e.g.,-maxConfRange 10 20 30
is a valid input).An issue has been fixed to enable OMEGA to generate an appropriate set of conformers when run with
-fixfile
and a-maxmatch
value greater than 1.An issue has been fixed related to GPU-OMEGA occasionally writing to standard out stream.
An issue has been fixed to enable Flipper to support piped input.