nanomolar's repositories
bisheng
Bisheng is an open LLM devops platform for next generation AI applications.
posebusters
Plausibility checks for generated molecule poses.
teachopencadd
TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data
ChemFlow_py
Computational toolbox for virtual High Throughput Screening
Vina-GPU-2.0
Vina-GPU 2.0 accelerates AutoDock Vina and its related commonly derived docking methods, such as QuickVina 2 and QuickVina-W with GPUs.
AutoDock-Vina
AutoDock Vina
TDC
Therapeutics Data Commons: Artificial Intelligence Foundation for Therapeutic Science
pdb-tools
A dependency-free cross-platform swiss army knife for PDB files.
DenovoProfiling
DenovoProfiling: a webserver for de novo generated molecule library profiling.
pytorch-handbook
pytorch handbook是一本开源的书籍，目标是帮助那些希望和使用PyTorch进行深度学习开发和研究的朋友快速入门，其中包含的Pytorch教程全部通过测试保证可以成功运行
biopython
Official git repository for Biopython (originally converted from CVS)
moses
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
pdbfixer
PDBFixer fixes problems in PDB files
controlled-peptide-generation
source code for https://arxiv.org/abs/2005.11248 "Accelerating Antimicrobial Discovery with Controllable Deep Generative Models and Molecular Dynamics"
SmilesPE
SMILES Pair Encoding: A data-driven substructure representation of chemicals
FastTargetPred
Target prediction
reinvent-scaffold-decorator
A SMILES-based encoder-decoder architecture for molecular scaffold decoration
moo-denovo
Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization
forgeNet
forgeNet: FORest Graph-Embedded deep feedforward NETwork
microbiome_helper
A repository of bioinformatic scripts, SOPs, and tutorials for analyzing microbiome data.
amazon-sagemaker-examples
Example notebooks that show how to apply machine learning, deep learning and reinforcement learning in Amazon SageMaker
biovec
A new approach for representing biological sequences
DL-Anti-Osteoporosis
Deep learning enables discovery of highly potent anti-osteoporosis natural products