You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
I am also noticing strange output which may or may not be related to the same issue:
Expt run on iq35
Anaconda env used: e3fp_git
Activating environment e3fp_git
Generating Fingerprints of conformers in /netapp/home/ali/projects/e3fp/confgen/hashed/22 using /netapp/home/ali/projects/e3fp/e
3fpgen/generate.py
2017-05-17 15:00:52,270|WARNING|All fingerprint files for CHEMBL381755 already exist. Skipping.
017-05-17 15:00:52,224|WARNING|All fingerprint files for CHEMBL104857 already exist. Skipping.
les
2017-05-17 15:00:51,883|INFO|SDF File Number: 3140
2017-05-17 15:00:51,883|INFO|Out Directory Basename: /netapp/home/ali/projects/e3fp/e3fpgen/e3fpgen_mpi/22
2017-05-17 15:00:51,883|INFO|Out Extension: .fp.bz2
2017-05-17 15:00:51,883|INFO|Database File: /netapp/home/ali/projects/e3fp/e3fpgen/e3fpgen_mpi/22.fps.bz2
2017-05-17 15:00:51,883|INFO|Max First Conformers: -1
2017-05-17 15:00:51,883|INFO|Bits: 4096
2017-05-17 15:00:51,883|INFO|Level/Max Iterations: 5
2017-05-17 15:00:51,884|INFO|Shell Radius Multiplier: 1.718
2017-05-17 15:00:51,884|INFO|Stereo Mode: True
2017-05-17 15:00:51,884|INFO|Connected-only mode: on
2017-05-17 15:00:51,884|INFO|Parallel Mode: mpi
2017-05-17 15:00:51,884|INFO|Starting
2017-05-17 15:00:51,958|INFO|Generated fingerprints for CHEMBL2172080
Notice, that the logging lines seem to be writing in a strange order--the warnings about existing molecules are first, and the mode information usually comes before the SDF file information.
EDIT 1: Also, "Generated fingerprints for CHEMBL2172080" is weird, because (1) there is no corresponding "Generating line" and (2) upon checking, the fingerprints are already present in the output folder.
EDIT 2: This error came from using an older version of generate.py, but using the latest repo of E3FP
The
$LOGFILE
produced by this call:python e3fp/e3fp/fingerprint/generate.py $SDFDIR -o $OUTDIR -l $LOGFILE -b 4096 -p $NSLOTS --parallel_mode mpi
contains clobbered lines like this:
The text was updated successfully, but these errors were encountered: