Search Results for "fingerprint in python"

Open Drug Discovery Toolkit (ODDT) is modular and comprehensive toolkit for use in cheminformatics, molecular modeling etc. ODDT is written in Python, and makes extensive use of Numpy/Scipy. You can use any supported toolkit united under common API (for reference see Pybel or Cinfony). All methods and software based on Pybel/Cinfony should be drop-in compatible with ODDT toolkits. In contrast to its predecessors, which were aimed to have minimalistic API, ODDT introduces extended methods and...

Spectroradiometer control for autonomous reflectance measurements from moving vessels. The software incorporates GPS signal parsing, control of the sensor platform viewing angle (stepper motor control), sensor triggering and data recording. Continue to the download section for the latest release information Rrs data processing code (the 'fingerprint technique') is also available - but moved to my github page: https://github.com/StefanSimis -------- Oct 2014: a beta version is...

Diversity assessments and comparisons of large compound databases require calculating similarities of millions of compounds in an affordable time. ParaSim addresses this challenge by parallelizing the calculations according to the number of computing cores available on a single machine. It is optimized for the throughput of very large numbers of query structures against very large numbers of reference structures. As as special feature, ParaSim allows to store and and to access frequently...