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DrugHIVE: Structure-based drug design with a deep hierarchical generative model

PDBFixer fixes problems in PDB files

SmartCADD is an open-source virtual screening platform that combines deep learning, computer-aided drug design (CADD), and quantum mechanics methodologies within a user-friendly Python framework.

QSARtuna: QSAR model building with the optuna framework

Optimized Generative Adversarial Network with Graph Convolutional Networks for Novel Molecule Design

Course to get into Large Language Models (LLMs) with roadmaps and Colab notebooks.

A foundational package for molecular predictive modelling

ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

Descriptor computation(chemistry) and (optional) storage for machine learning

Practical Cheminformatics Tutorials

Computational toolbox for virtual High Throughput Screening

Vina-GPU 2.0 accelerates AutoDock Vina and its related commonly derived docking methods, such as QuickVina 2 and QuickVina-W with GPUs.

Uni-Dock: a GPU-accelerated molecular docking program

An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculation.

RL-GraphINVENT is a platform for graph-based targeted molecular generation using graph neural networks and reinforcement learning. RL-GraphINVENT uses a Gated Graph Neural Network -based model fine…

Deep Learning with TensorFlow, Keras, and PyTorch

Graph neural networks for molecular design.

A deep learning model for small molecule drug discovery and cheminformatics based on SMILES