atlas news
    
Dalke Scientific
15  février     12h00
Are 32-bit floats enough for your Tanimoto scores?
   Chemfp uses bit IEEE floating point a.k.a. double or binary, or float to represent cheminformatics fingerprint similarity scores. Some fingerprint search systems instead use bit IEEE floating point a.k.a. single or binary or float , usually to reduce the amount of memory...
09  octobre     12h00
A molfile precursor?
   I think I found a precursor to the MDL molfile in a publication by Gund, Wipke, and Langridge. Here it is: Background: MDL and MACCS The SDFile format is one of a suite of related formats which came out of MDL Molecular Design Limited starting in the late s. An SDFile is a molfile...
08  octobre     12h00
Cache and reuse popcount-sorted ChEMBL fingerprints
   This is part of a series of essays on how to write a similarity search program for the RDKit Morgan fingerprints distributed by ChEMBL. Simple FPS fingerprint similarity search: variations on a theme Simple k NN FPS Tanimoto and cosine similarity search Simple in memory ChEMBL similarity...
07  octobre     12h00
Even faster in-memory search with intersection popcount
   This is part of a series of essays on how to write a similarity search program for the RDKit Morgan fingerprints distributed by ChEMBL. Simple FPS fingerprint similarity search: variations on a theme Simple k NN FPS Tanimoto and cosine similarity search Simple in memory ChEMBL similarity...
06  octobre     12h00
Faster BitBound ChEMBL search by using more C
   This is part of a series of essays on how to write a similarity search program for the RDKit Morgan fingerprints distributed by ChEMBL. Simple FPS fingerprint similarity search: variations on a theme Simple k NN FPS Tanimoto and cosine similarity search Simple in memory ChEMBL similarity...
05  octobre     12h00
Faster in-memory ChEMBL search by using more C
   This is part of a series of essays on how to write a similarity search program for the RDKit Morgan fingerprints distributed by ChEMBL. Simple FPS fingerprint similarity search: variations on a theme Simple k NN FPS Tanimoto and cosine similarity search Simple in memory ChEMBL similarity...
02  octobre     12h00
Using RDKit BulkTanimotoSimilarity
   This is part of a series of essays on how to write a similarity search program for the RDKit Morgan fingerprints distributed by ChEMBL. Simple FPS fingerprint similarity search: variations on a theme Simple k NN FPS Tanimoto and cosine similarity search Simple in memory ChEMBL similarity...
01  octobre     12h00
Simple BitBound ChEMBL similarity search
   This is part of a series of essays on how to write a similarity search program for the RDKit Morgan fingerprints distributed by ChEMBL. Simple FPS fingerprint similarity search: variations on a theme Simple k NN FPS Tanimoto and cosine similarity search Simple in memory ChEMBL similarity...
30  septembre     12h00
Simple in-memory ChEMBL similarity search
   This is part of a series of essays on how to write a similarity search program for the RDKit Morgan fingerprints distributed by ChEMBL. Simple FPS fingerprint similarity search: variations on a theme Simple k NN FPS Tanimoto and cosine similarity search Simple in memory ChEMBL similarity...