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.
ChemSearch requires a machine with 64-bit Linux. Ensure that the ./ChemSearch binary is available and executable in your working directory.
Clone the repository:
git clone https://github.com/SNUCSE-CTA/ChemSearch.git
cd ChemSearchEnsure the ./ChemSearch binary is compiled and executable:
chmod +x ./ChemSearch./ChemSearch -d [database] -q [chemical compound] -t [threshold]-d: Path to the compound database file.-q: Path to the query compound file.-t: Threshold for the Graph Edit Distance.
- Lists the IDs of compounds in the database similar to the query compound.
- The final line displays the total number of matching compounds.
./ChemSearch -d AIDS.database -q chem-654113.txt -t 5Data Graph ID '625064'
Data Graph ID '654113'
Data Graph ID '654114'
Data Graph ID '665553'
Number of Data Graphs with GED(q, G) ≤ τ : 4Distributed under Apache License 2.0. See LICENSE for more information.