Menu

ParaSim / Blog: Recent posts

ParaSim v.0.05 released: New option to include addition output columns like Smiles etc.

  • Included the option to report together with ParaSim results an additional (concatenated) data column (e.g. for Smiles output)
  • Included the option for rdkit2parasim.py and Molecule2ParaSim.xml to generate an additional Smiles column for ParaSim reference files
  • The file format does no longer expect a mandatory second column BITCOUNT. If not existing, bitcounts are calculated during file reading.
  • Eliminated a major bug which slowed down ParaSim during startup
  • Harmonized interfaces of rdkit2parasim.py with the other tools
  • For rdkit2parasim.py and Molecule2ParaSim.xml, an ID parameter is no longer mandatory when reading from Smiles. If not set, a column 'Index' will be created.... read more
Posted by cherhaus 2013-09-02

ParaSim v0.04 released: Important bugfix!

This version is an important bug fix. It corrects handling of IPC shared memory segments for keeping fingerprint data persistently in memory. So far datasets were stored in segments of the same static size of 65536 bytes which is proposed in the documentation of IPC::Sharelite as a very portable segment size. This was without principal drawbacks but for large datasets generated lots of memory segments which might lead to exhaustion of segment addresses.... read more

Posted by cherhaus 2012-12-05

ParaSim v0.03 published

Most important changes:

  • The headline in the input files is now mandatory and is parsed for the fingerprint type

  • Non-integer, alphanumerical structure IDs allowed

  • Achitecture: Shared procedures (i.e. parsers) externalized into module

  • Fingerprint length deteremined from fingerprint itself (no more option -l)

  • Query vs. reference fingerprint types and lengths checked to avoid mismatches

Posted by cherhaus 2012-11-15
Want the latest updates on software, tech news, and AI?
Get latest updates about software, tech news, and AI from SourceForge directly in your inbox once a month.