Search Results for "reference"

...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 queried datasets as persistant objects in memory for short response times. ParaSim calculates chemical similarities based on binary structural fingerprints. It does not compute fingerprints by itself but relies on third party software to do so. ...

Provide a reference implementation of Moving Taylor Bayesian Regression, a method for nonparametric multi-dimensional function estimation with correlated errors from finite samples, as a Python package based on SciPy

A set of Unix command line tools for quick and convenient batch processing of tabular text files (a.k.a., tab-delimited, csv, or flat file format) with a header line. Provides delimiter and compression detection, column reference by name. * tblmap: per-line ("map") computation: derive columns through an expression, delete, reorder, filter rows. * tblred: compute ("reduce") aggregations (e.g., sum, average) over groups defined by key columns. * tbldesc: Summarize columns in file (e.g., proportion of character/numeric values, min/mean/median/max, missing values, correlation with a target column)...