ZhangLiChuan's repositories
awesome-cheminformatics
A curated list of Cheminformatics libraries and software.
Structural-Bioinformatics
This is a repository, originally inspired by https://github.com/pb3lab/ibm3202, for the practicals of the MBB/QB course of Structural Bioinformatics at the University of Milano
alphafold
Open source code for AlphaFold.
annotated_deep_learning_paper_implementations
forked from labmlai / annotated_deep_learning_paper_implementations
awesome-AI-cheatsheets
AI与数据科学各类工具库速查表与参考代码
ChEMBL_Structure_Pipeline
ChEMBL database structure pipelines
Multicore-TSNE
Parallel t-SNE implementation with Python and Torch wrappers.
olorenchemengine
OCE is the first infinitely composable library for reproducibly implementing SOTA molecular property prediction/QSAR techniques.
openpharmacophore
First steps of an open library to work with pharmacophoric points and pharmacophores.
optuna
A hyperparameter optimization framework
pharmd
MD pharmacophores and virtual screening
plip
Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Adasme et al. (2021), https://doi.org/10.1093/nar/gkab294
practical_cheminformatics_tutorials
Practical Cheminformatics Tutorials
pymod
PyMod 3 - sequence similarity searches, multiple sequence/structure alignments, and homology modeling within PyMOL.
pytorch
Tensors and Dynamic neural networks in Python with strong GPU acceleration
PyTorch_Tutorial
《Pytorch模型训练实用教程》中配套代码
RateMySupervisor
永久免费开源的导师评价数据、数据爬虫、无需编程基础的展示网页以及新信息补充平台
rmsd
Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format
RoseTTAFold
This package contains deep learning models and related scripts for RoseTTAFold
scikit-opt
Genetic Algorithm, Particle Swarm Optimization, Simulated Annealing, Ant Colony Optimization Algorithm,Immune Algorithm, Artificial Fish Swarm Algorithm, Differential Evolution and TSP(Traveling salesman)
smilesDrawer
A small, highly performant JavaScript component for parsing and drawing SMILES strings. Released under the MIT license.
teachopencadd
TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data
torchdrug
A powerful and flexible machine learning platform for drug discovery
tuning_playbook_zh_cn
一本系统地教你将深度学习模型的性能最大化的战术手册。
vmdtools
A bunch of utility scripts for VMD