GitHub - NVIDIA-Digital-Bio/nvMolKit: A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conf... #nvidia #nvmolkit #molecularmodeling #compchem #morgan #fingerprints #tanimoto #mmff #rdkit #gpu #conformergeneration #minimization

RDKit meets GPU #RDKit #nvmolkit #nvidia #cheminformatics Unfortunately I could not participate RDKit UGM 2025 in this year.... I would like to join the meeting at next year By the way, recently we can use GPUs for acceralate chem/bio informatics calculations such as Deep Learning application or clustering tasks. Nvidia's rapids is one of the famous package for GPU based data science. But there are no package which accelarate RDKit function directry.

RDKit meets GPU #RDKit #nvmolkit #nvidia #cheminformatics

Unfortunately I could not participate RDKit UGM 2025 in this year.... I would like to join the meeting at next year By the way, recently we can use GPUs for acceralate chem/bio informatics calculations such as Deep Learning application or…