cai_yc's repositories
acpype
OFFICIAL: AnteChamber PYthon Parser interfacE
Auto3D_pkg
Auto3D generates low-energy conformers from SMILES/SDF
autodE
automated reaction profile generation
AutoDockTools_py3
Python3 translation of AutoDockTools
AutoMolDesigner
The official open-source repository for AutoMolDesigner, an easy-to-use Python application dedicated to automated molecular design.
CineMol
Direct-to-SVG small molecule drawer.
datamol
Molecular Processing Made Easy.
DECIMER-Image-Segmentation
https://decimer.ai
diffusion-conformer
Diffusion-based molecule conformer generation
dssp
Application to assign secondary structure to proteins
FAME.AL
Active learning for sites of metabolism prediction
FEgrow
An Open-Source Molecular Builder and Free Energy Preparation Workflow
Indigo
Universal cheminformatics toolkit, utilities and database search tools
micrograd
A tiny scalar-valued autograd engine and a neural net library on top of it with PyTorch-like API
posecheck
Pose checks for 3D Structure-based Drug Design methods
pykan
Kolmogorov Arnold Networks
pysmiles
A lightweight python-only library for reading and writing SMILES strings
pytransform3d
3D transformations for Python
qtpynodeeditor
Python Qt NodeEditor (qtpy, PyQt5, PySide)
rdcanon
SMARTS sanitization
rdeditor
Simple RDKit molecule editor GUI using PySide
shape-it
Updated version of Silicos-it's shape-based alignment tool
tinygrad
You like pytorch? You like micrograd? You love tinygrad! ❤️
TkNodeSystem
Create visual node-based UI with Tkinter!
waterkit
Tool to predict water molecules placement and energy in ligand binding sites