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@Kekulai

Kekulai

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  1. tutorial-packaging-python-with-conda tutorial-packaging-python-with-conda Public

    A consolidation of knowledge to demonstrate how to package a python project using conda that has requirements from conda

    Python

  2. nbdev_conda_test nbdev_conda_test Public

    minimal example of an nbdev+conda workflow

    Jupyter Notebook

  3. espsim espsim Public

    Forked from hesther/espsim

    Scoring of shape and ESP similarity with RDKit

    Jupyter Notebook

  4. chemprop-atom-bond chemprop-atom-bond Public

    Forked from hesther/chemprop-atom-bond

    Message Passing Neural Networks for Atomic/Bond Property Prediction

    Python

  5. mhfp mhfp Public

    Forked from reymond-group/mhfp

    Molecular MHFP fingerprints for cheminformatics applications

    Python

  6. nanoGPT nanoGPT Public

    Forked from karpathy/nanoGPT

    The simplest, fastest repository for training/finetuning medium-sized GPTs.

    Python

Repositories

Showing 10 of 14 repositories
  • gypsum_dl Public Forked from durrantlab/gypsum_dl

    Gypsum-DL is a free, open-source program that converts 1D and 2D small-molecule representations (SMILES strings or flat SDF files) into 3D models. It outputs models with alternate ionization, tautomeric, chiral, cis/trans isomeric, and ring-conformational states.

    Kekulai/gypsum_dl’s past year of commit activity
    Python 0 Apache-2.0 13 0 0 Updated Dec 28, 2024
  • bitbirch Public Forked from mqcomplab/bitbirch

    BitBIRCH clustering algorithm

    Kekulai/bitbirch’s past year of commit activity
    Python 0 LGPL-3.0 14 0 0 Updated Dec 23, 2024
  • ray Public Forked from ray-project/ray

    Ray is an AI compute engine. Ray consists of a core distributed runtime and a set of AI Libraries for accelerating ML workloads.

    Kekulai/ray’s past year of commit activity
    Python 0 Apache-2.0 6,104 0 0 Updated Dec 2, 2024
  • sshfs Public Forked from fsspec/sshfs

    sshfs - SSH/SFTP implementation for fsspec

    Kekulai/sshfs’s past year of commit activity
    Python 0 Apache-2.0 16 0 0 Updated Oct 3, 2024
  • espsim Public Forked from hesther/espsim

    Scoring of shape and ESP similarity with RDKit

    Kekulai/espsim’s past year of commit activity
    Jupyter Notebook 0 MIT 49 0 0 Updated May 3, 2024
  • mhfp Public Forked from reymond-group/mhfp

    Molecular MHFP fingerprints for cheminformatics applications

    Kekulai/mhfp’s past year of commit activity
    Python 0 MIT 18 0 0 Updated Mar 23, 2024
  • quetz Public Forked from mamba-org/quetz

    The Open-Source Server for Conda Packages

    Kekulai/quetz’s past year of commit activity
    Python 0 BSD-3-Clause 80 0 0 Updated Mar 4, 2024
  • nanoGPT Public Forked from karpathy/nanoGPT

    The simplest, fastest repository for training/finetuning medium-sized GPTs.

    Kekulai/nanoGPT’s past year of commit activity
    Python 0 MIT 6,384 0 0 Updated Feb 16, 2024
  • tutorial-packaging-python-with-conda Public

    A consolidation of knowledge to demonstrate how to package a python project using conda that has requirements from conda

    Kekulai/tutorial-packaging-python-with-conda’s past year of commit activity
    Python 0 0 0 0 Updated Feb 15, 2024
  • chemprop-atom-bond Public Forked from hesther/chemprop-atom-bond

    Message Passing Neural Networks for Atomic/Bond Property Prediction

    Kekulai/chemprop-atom-bond’s past year of commit activity
    Python 0 MIT 606 0 0 Updated Feb 15, 2024
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