Upgrade RAPIDS

• Upgrade to RAPIDS 21.08
• Bug Fix

• Hightlight Molecule of interest when the input size is one
• Fix docker image version to ensure latest image is downloaded

Build without access to NGC

This release include some bug fixed and user feedback:

• UI Change
• Ability to build images without access to NGC.

Introducing MegaMolBART for Generative Chemistry

New features in this release include:

• The initial release of MegaMolBART, a transformer seq2seq model based on the BART architecture and co-developed with AstraZeneca
• A new gRPC web-service to perform inference using MegaMolBART for de novo similarity sampling
• Addition of docker-compose to allow orchestration of multiple containers in the application
• Upgrade to latest version of RDKit

Molecule Generation Pipelines

New features in this release include:

• In-the-loop deep generative model enabling real-time interactive molecular generation
• Interpolation molecular generation pipeline enabling de novo transformation between two user-selected molecules
• Neighborhood molecular generation pipeline enabling de novo similarity sampling for one user-selected molecule
• New hybrid clustering workflow that uses best of Single and Multi-GPU behavior
• Ability to color the clustered molecules based on molecular properties
• Designate and track molecules of interest during the analysis
• Export generated molecules in SDF format

Software Upgrade:

• RAPIDS 0.17

Initial release

Features includes:

• Cluster molecules loaded from ChEMBL database using Morgan Fingerprints generated from SMILES
• Dimensionality reduction is done using PCA and UMAP and Clustering is done using K-Means
• A UI tool for selection of molecules or clusters for re-clustering
• Table visualization of selected molecules

Software:

• Rapids 0.15
• Dash
• Plotly