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Bingo API for using with Elasticsearch

IN DEVELOPMENT

This SDK is intended to:

  • Read molecules from SDF, Smiles, Mol, CML files, etc
  • Index them into Elasticsearch
  • Have ability to search molecules efficiently with different similarity metrics (Tanimoto, Tversky, Euclid)
  • Filter additionally based on text or number fields attached to the records

Supported Elasticsearch versions and distributions

We are supporting 7.15.x Elasticsearch and most major distributions available (AWS, Elastic, OpenDistro, etc)

TBD test against other 7.x versions

Installation

Dependency

Add dependency to your Maven POM file like this:

<dependency>
    <groupId>com.epam.indigo</groupId>
    <artifactId>bingo-elastic</artifactId>
    <version>VERSION</version>
</dependency>

Gradle:

compile group: 'com.epam.indigo', name: 'bingo-elastic', version: 'VERSION'

it will work the same for other major dependency managers

Elasticsearch installation

You could use any favourite Elasticsearch distribution:

Something simple could be done as following:

docker run -p 9200:9200 -p 9300:9300 -e "discovery.type=single-node" docker.elastic.co/elasticsearch/elasticsearch:7.15.1

Usage

Create ElasticRepository

ElasticRepositoryBuilder<IndigoRecord> builder = new ElasticRepositoryBuilder<>();
        repository = builder
                .withHostName("localhost")
                .withPort(9200)
                .withScheme("http")
                .build();

Other customisations like SSL, custom number of shards/replicas, refresh interval, and many more are supported

Read Indigo records from file

List<IndigoRecord> records = Helpers.loadFromCmlFile("/tmp/file.cml");

Index records into Elasticsearch

repository.indexRecords(records);

CAVEAT: Elasticsearch doesn't have strict notion of commit, so records might appear in the index later on

Read more about it here - https://www.elastic.co/guide/en/elasticsearch/reference/master/index-modules.html#index-refresh-interval-setting

Retrieve similar records from Elasticsearch

List<IndigoRecord> similarRecords = repository.stream()
                    .filter(new SimilarityMatch<>(target))
                    .limit(20)
                    .collect(Collectors.toList());

In this case we requested top-20 most similar molecules compared to target based on Tanimoto similarity metric

Find exact records from Elasticsearch

List<IndigoRecord> exactRecords = repository.stream()
                    .filter(new ExactMatch<>(target))
                    .limit(20)
                    .collect(Collectors.toList())
                    .stream()
                    .filter(ExactMatch.exactMatchAfterChecker(target, indigo))
                    .collect(Collectors.toList());

In this case we requested top-20 candidate molecules with exact same fingerprint to target. After that we used ExactMatch.exactMatchAfterChecker, which double checked exact match based on actual molecule

Subsctructure match of the records from Elasticsearch

List<IndigoRecord> substructureMatchRecords = repository.stream()
                   .filter(new SubstructureMatch<>(target))
                   .limit(20)
                   .collect(Collectors.toList())
                   .stream()
                   .filter(SubstructureMatch.substructureMatchAfterChecker(target, indigo))
                   .collect(Collectors.toList());

In this case we requested top-20 candidate molecules with exact same fingerprint to target. After that we used SubstructureMatch.substructureMatchAfterChecker, which double checked substructure match based on actual molecule and it's graph representation

Custom fields for molecule records

Indexing records with custom text tag

List<IndigoRecord> indigoRecordList = Helpers.loadFromSdf("src/test/resources/rand_queries_small.sdf");
IndigoRecord indigoRecord = indigoRecordList.get(0);
indigoRecord.addCustomObject("tag", "test");
repository.indexRecord(indigoRecord);

Searching similar molecules to the target and filtering only those that have value of the tag equals to test

List<IndigoRecord> similarRecords = repository.stream()
                    .filter(new TanimotoSimilarityMatch<>(target))
                    .filter(new KeywordQuery<>("tag", "test"))
                    .collect(Collectors.toList());

you could also use similarly wildcard and range queries