ChemSearch

ChemSearch. is a software tool that leverages the GSSDH graph similarity search algorithm to identify compounds in a database that are similar to a given query compound.

Environment

ChemSearch requires a machine with 64-bit Linux. Ensure that the ./ChemSearch binary is available and executable in your working directory.

Installation

Clone the repository:

git clone https://github.com/SNUCSE-CTA/ChemSearch.git
cd ChemSearch

Ensure the ./ChemSearch binary is compiled and executable:

chmod +x ./ChemSearch

Usage

./ChemSearch -d [database] -q [chemical compound] -t [threshold]

Arguments

• -d: Path to the compound database file.
• -q: Path to the query compound file.
• -t: Threshold for the Graph Edit Distance.

Output

• Lists the IDs of compounds in the database similar to the query compound.
• The final line displays the total number of matching compounds.

Example

Input

./ChemSearch -d AIDS.database -q chem-654113.txt -t 5

Output

Data Graph ID '625064'
Data Graph ID '654113'
Data Graph ID '654114'
Data Graph ID '665553'
Number of Data Graphs with GED(q, G) ≤ τ : 4

License

Distributed under Apache License 2.0. See LICENSE for more information.