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],[193,249,251,246],"/api/image/nvidia/clara/containers/megamolbart",6379482316,"hasSignedTag",[],[276,277,278,279,280,281],[],[272],[],{"_91":273,"_124":273,"_125":274,"_127":275},"signed images",{"_129":275,"_124":273},"system",{"_91":294,"_124":294,"_125":295,"_127":128},{"_91":292,"_124":292,"_125":293,"_127":128},{"_91":130,"_124":131,"_125":291,"_127":128},{"_91":92,"_124":92,"_125":290,"_127":128},{"_91":286,"_124":287,"_125":288,"_127":128},{"_91":282,"_124":283,"_125":284,"_127":128},"Healthcare","indus_healthcare",{"_129":285,"_124":283},"industry","Drug Discovery","uscs_drug_discovery",{"_129":289,"_124":287},"application",{"_129":128,"_124":92},{"_129":133,"_124":131},"Chemistry",{"_129":128,"_124":292},"Cheminformatics",{"_129":128,"_124":294},{"_161":1271,"_163":1272},"ngcApps",[1224],"csaApiBaseUrl","https://www.nvidia.com/ai-agents/csa-agent/dcsm","datadogRum",{"_1205":1206,"_1207":1208,"_1209":1210,"_1211":1212,"_1213":307,"_192":333,"_1214":1215,"_1216":51,"_1217":139,"_1218":139,"_1219":1220,"_1221":139,"_1222":1223},"amplitude",{"_1202":1203,"_847":-7,"_1204":26},"disableJs","environment","prod","featureFlagsBlob","JTdCJTIydGVzdEZsYWclMjIlM0FmYWxzZSUyQyUyMnNob3dTZWFyY2hMYWJlbFNldEZpbHRlcnMlMjIlM0FmYWxzZSUyQyUyMmVuYWJsZUNzYVdpZGdldCUyMiUzQWZhbHNlJTJDJTIyZW5hYmxlUHJvZHVjdEdyb3VwaW5nQnlTdWJzY3JpcHRpb24lMjIlM0FmYWxzZSUyQyUyMmNvbnRhaW5lclNjYW5uaW5nUmVkZXNpZ25NMiUyMiUzQWZhbHNlJTdE","featureFlagsGuarded","isDevLikeEnv","isPlaywright","isMobileDevice","categorizedOrgs",{"_1196":1197,"_1198":1199,"_1200":1201},"currentOrgContext","currentContextRoles",[],"enterpriseOrgs",[],"manageableExternalUserGroups",[],"ngcApiOrigin","ngcHelmOrigin","origin","https://catalog.ngc.nvidia.com","usesMocks","theme","year",2026,"now",1788876401001,"1.15.0","defaultSearchSuggestions",{"_1087":415,"_1088":1089,"_1090":1091,"_1092":1093},"announcements",[],"consentState",{"_372":1077,"_1078":139,"_1079":26,"_1080":26,"_1081":1082},"consentConfig",{"_354":355,"_356":357,"_358":359,"_360":361,"_362":363,"_364":365,"_366":367,"_368":369,"_370":371,"_372":373},"showContactAdmin",1788876401002,[],[],[347,348,349,350,351,352,353],{"_40":62,"_42":67,"_44":64,"_46":-5,"_48":-5,"_50":51},{"_40":62,"_42":65,"_44":64,"_46":-5,"_48":-5,"_50":51},{"_40":62,"_42":63,"_44":64,"_46":-5,"_48":-5,"_50":51},{"_40":55,"_42":60,"_44":64,"_46":-5,"_48":-5,"_50":51},{"_40":55,"_42":56,"_44":64,"_46":-5,"_48":-5,"_50":51},{"_40":52,"_42":53,"_44":64,"_46":-5,"_48":-5,"_50":51},{"_40":41,"_42":43,"_44":64,"_46":-5,"_48":-5,"_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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