Nireus-lgx's repositories
gmxtools
tools for GROMACS
getcontacts
getcontacts throughout MD Simulation
bidd-molmap
MolMapNet: An Efficient ConvNet with Knowledge-based Molecular Represenations for Molecular Deep Learning
Predicting-the-key-metrics
Predicting the key metrics of Halomonas elongata DSM 2581T fermentation using ML and kinetic models
MD_ligand_receptor
MD analysis: protein ligand interaction analysis
Scoring-protein-ligand-interactions
蛋白-配体相互作用的评分
-
序列分析并通过Matplotlib库绘制序列的二级结构特征图
gmx-FEL
xpm2txt_Free Energy Landscape 2D or 3D charts using GROMACS
MD-IFP
MD trajectory analysis using protein-ligand Interaction Fingerprints
protein_ligand_interaction
MD analysis: protein ligand interaction analysis
GMXAnalysis
For the purpose of post progressing of MD carried by gromacs
video-subtitle-extractor
视频硬字幕提取，生成srt文件。无需申请第三方API，本地实现文本识别。基于深度学习的视频字幕提取框架，包含字幕区域检测、字幕内容提取。A GUI tool for extracting hard-coded subtitle (hardsub) from videos and generating srt files.
pyecharts-gallery
Just use pyecharts to imitate Echarts official example.
papers-for-molecular-design-using-DL
List of molecular design using Generative AI and Deep Learning
md_trajectory_analysis
Use MDAnalysis to calculate RDF and CDF
PDB_DSSP_Secondary_Structure
Handle DSSP secondary structure on a PDB file. Get number of chains, chain names, secondary structure counts of the protein in a dataframe.
rdkit-scripts
A collection of cheminformatics scripts that use rdkit
python_pharmaceutical-chemistry
Python: A series of tutorials and cases of chemoinformatics.
OnionNet-SFCT
Improving protein–ligand docking and screening accuracies by incorporating a scoring function correction term
iFeature
Generating, analyzing and visualizing more than 180 representations for biological sequences, 3D structures and ligands.
ProteinLigandInteractions
MD analysis:
qsar-tools
Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data
analysisMDnotebooks
Personal repository for storing notebooks used for MD Analysis.