What Is MegaMolBART gRPC service?

MegaMolBART is a model trained on SMILES string and this container deploys MegaMolBART model for infrencing. The container bring up a gRPC service available in port 500051.

Getting Started

MegaMolBART gRPC service is currently used with Cheminformatics Demo application (also available as a container). Please refer to Cheminformatics resource for bringing up the complete suite.

Please following these steps to start MegaMolBART gRPC service in stand-alone mode.

Download MegaMolBART model or execute the following command to do so

ngc registry model download-version \"nvidia/clara/megamolbart:0.1.2\"\n

Start an instance of the Docker image using the following command:

# E.g. for Docker version 19.03 or later\ndocker run \\\n--gpus all \\\n--rm \\\n-v $(pwd)/megamolbart_v0.1/:/models/megamolbart \\\nnvcr.io/nvidia/clara/megamolbart:0.1.2\n\n# E.g. for Docker version 19.02 or later\ndocker run \\\n--runtime nvidia \\\n--rm \\\n-v $(pwd)/megamolbart_v0.1/:/models/megamolbart \\\nnvcr.io/nvidia/clara/megamolbart:0.1.2\n

Interface

Protobuf definition of this service is available in Cheminformatics resource .

Please use the following command to generate language specific stubs.

_out=generated \\\n --experimental_allow_proto3_optional \\\n --grpc_python_out=generated \\\n ./grpc/generativesampler.proto\n\">

python -m grpc_tools.protoc -I./grpc/ \\\n --<>_out=generated \\\n --experimental_allow_proto3_optional \\\n --grpc_python_out=generated \\\n ./grpc/generativesampler.proto\n

The service has three functions:

SmilesToEmbedding: Returns the latent space embedding of an input SMILES string.
FindSimilars: Generates SMILES using the model by probing the vicinity of input SMILES's position in latent space.
Interpolate: Generates SMILES using the model by probing the latent space between two input SMILES.
GetIteration: Returns the checkpoint iteration version of the deployed model.

Current usage

Cheminformatics

License

By pulling and using the container, you accept the terms and conditions of Apache 2.0 license

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The container bring up a gRPC service available in port 500051.\n\n## Getting Started\n\n**MegaMolBART gRPC service** is currently used with [Cheminformatics Demo](https://ngc.nvidia.com/catalog/containers/nvidia:clara:cheminformatics_demo) application (also available as a container). Please refer to [Cheminformatics resource](https://ngc.nvidia.com/catalog/resources/nvidia:clara:cheminformatics) for bringing up the complete suite.\n\nPlease following these steps to start **MegaMolBART gRPC service** in stand-alone mode.\n\n- Download [MegaMolBART model](https://ngc.nvidia.com/catalog/models/nvidia:clara:megamolbart) or execute the following command to do so\n\n```\nngc registry model download-version \"nvidia/clara/megamolbart:0.1.2\"\n```\n\n- Start an instance of the Docker image using the following command:\n\n```\n# E.g. for Docker version 19.03 or later\ndocker run \\\n--gpus all \\\n--rm \\\n-v $(pwd)/megamolbart_v0.1/:/models/megamolbart \\\nnvcr.io/nvidia/clara/megamolbart:0.1.2\n\n# E.g. for Docker version 19.02 or later\ndocker run \\\n--runtime nvidia \\\n--rm \\\n-v $(pwd)/megamolbart_v0.1/:/models/megamolbart \\\nnvcr.io/nvidia/clara/megamolbart:0.1.2\n```\n\n## Interface\n\n**Protobuf** definition of this service is available in [Cheminformatics resource](https://ngc.nvidia.com/catalog/resources/nvidia:clara:cheminformatics) .\n\nPlease use the following command to generate language specific stubs.\n\n```\npython -m grpc_tools.protoc -I./grpc/ \\\n --<>_out=generated \\\n --experimental_allow_proto3_optional \\\n --grpc_python_out=generated \\\n ./grpc/generativesampler.proto\n```\n\nThe service has three functions:\n- **SmilesToEmbedding**: Returns the latent space embedding of an input SMILES string.\n- **FindSimilars**: Generates SMILES using the model by probing the vicinity of input SMILES's position in latent space.\n- **Interpolate**: Generates SMILES using the model by probing the latent space between two input SMILES.\n- **GetIteration**: Returns the checkpoint iteration version of the deployed model.\n\n## Current usage\n\n- [**Cheminformatics**](https://ngc.nvidia.com/catalog/resources/nvidia:clara:cheminformatics)\n\n## License\n\nBy pulling and using the container, you accept the terms and conditions of [Apache 2.0 license](http://www.apache.org/licenses/LICENSE-2.0)","MegaMolBART gPRC Service v0.1",["D",1631661959959],[219,249,251,246],"/api/image/nvidia/clara/containers/megamolbart",6379482316,"hasSignedTag",[],[275,276,277,278,279,280],[],[271],[],{"_92":272,"_125":272,"_126":273,"_128":274},"signed images",{"_130":274,"_125":272},"system",{"_92":293,"_125":293,"_126":294,"_128":129},{"_92":291,"_125":291,"_126":292,"_128":129},{"_92":131,"_125":132,"_126":290,"_128":129},{"_92":93,"_125":93,"_126":289,"_128":129},{"_92":285,"_125":286,"_126":287,"_128":129},{"_92":281,"_125":282,"_126":283,"_128":129},"Healthcare","indus_healthcare",{"_130":284,"_125":282},"industry","Drug Discovery","uscs_drug_discovery",{"_130":288,"_125":286},"application",{"_130":129,"_125":93},{"_130":134,"_125":132},"Chemistry",{"_130":129,"_125":291},"Cheminformatics",{"_130":129,"_125":293},{"_161":1466,"_163":1467},"ngcApps",[1419],"csaApiBaseUrl","https://www.nvidia.com/ai-agents/csa-agent/dcsm","datadogRum",{"_1400":1401,"_1402":1403,"_1404":1405,"_1406":1407,"_1408":306,"_192":330,"_1409":1410,"_1411":51,"_1412":140,"_1413":140,"_1414":1415,"_1416":140,"_1417":1418},"amplitude",{"_1397":1398,"_1003":-7,"_1399":26},"disableJs","environment","prod","featureFlagsBlob","JTdCJTIydGVzdEZsYWclMjIlM0FmYWxzZSUyQyUyMnNob3dTZWFyY2hMYWJlbFNldEZpbHRlcnMlMjIlM0FmYWxzZSUyQyUyMmNoaW5hTmltRGlzdHJpYnV0b3JzUmVkZXNpZ24lMjIlM0F0cnVlJTJDJTIyZW5hYmxlQ3NhV2lkZ2V0JTIyJTNBZmFsc2UlMkMlMjJlbmFibGVQcm9kdWN0R3JvdXBpbmdCeVN1YnNjcmlwdGlvbiUyMiUzQWZhbHNlJTJDJTIyY29udGFpbmVyU2Nhbm5pbmdSZWRlc2lnbk0xJTIyJTNBdHJ1ZSU3RA==","featureFlagsGuarded","isDevLikeEnv","isPlaywright","isMobileDevice","categorizedOrgs",{"_1391":1392,"_1393":1394,"_1395":1396},"currentOrgContext","currentContextRoles",[],"enterpriseOrgs",[],"locale","en","ngcApiOrigin","ngcHelmOrigin","origin","https://catalog.ngc.nvidia.com","usesMocks","theme","year",2026,"1.7.3","defaultSearchSuggestions",{"_1278":410,"_1279":1280,"_1281":1282,"_1283":1284},"announcements",[],"consentState",{"_367":1268,"_1269":140,"_1270":26,"_1271":26,"_1272":1273},"consentConfig",{"_349":350,"_351":352,"_353":354,"_355":356,"_357":358,"_359":360,"_361":362,"_363":364,"_365":366,"_367":368},"showContactAdmin",1783640740325,[],[],[344,345,346,347,348],{"_40":62,"_42":67,"_44":156,"_46":-5,"_48":-5,"_50":51},{"_40":62,"_42":65,"_44":156,"_46":-5,"_48":-5,"_50":51},{"_40":55,"_42":60,"_44":156,"_46":-5,"_48":-5,"_50":51},{"_40":52,"_42":53,"_44":156,"_46":-5,"_48":-5,"_50":51},{"_40":41,"_42":43,"_44":45,"_46":47,"_48":54,"_50":51},"mainInfoText","We and our third-party partners (including social media, advertising, and analytics partners) use cookies and other tracking technologies to collect, store, monitor, and process certain information about you when you visit our website. 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