asad/AAMTool

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Created over 10 years ago
Updated about 9 years ago

asad/AAMTool

asad

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Perform Atom Atom Mapping (AAM) on a balanced biochemical reaction.

ReactionDecoder

Reaction Decoder Tool (RDT) - Atom Atom Mapping Tool

SMSD

SMSD is a Java based software library for finding Maximum Common Subgraph (MCS)/ Substructure between small molecules.

VFLib

CDK compatible VF library for substructure and MCS search

jcp

GraphMST

Minimum/Maximum Spanning Tree (MST) algorithm for directed and undirected graphs

ChemBLAST

Find similar molecules using Sequence BLAST algorithm

PatternSimilarity

Generic code for reporting similarity between two pattern vectors with weights

CDKHashFingerPrint

Improvised CDK Hashed fingerprint

ThreadSMSD

How to run SMSD using Java Threads

ShortestPathMoleculeFingerprinter

This is a hashed fingerprint based on the shortest path. The idea is to skip the exhaustive path based finger printers where the runtime is exponential.

VirtualScreening

Java code for 'enrichvs' package in R

Benchmark

Substructure code benchmarking

fast-random-forest

Automatically exported from code.google.com/p/fast-random-forest

MCEDS

Minimum Common Domain for Enzymes - by eliminate confusion domains within multi-domain architecture

UnionMolecule

Union of two molecules