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
FAME.AL
Active learning for sites of metabolism prediction
FEgrow
An Open-Source Molecular Builder and Free Energy Preparation Workflow
GUI4dft
GUI4dft - first free SIESTA oriented GUI
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
pytransform3d
3D transformations for Python
qtpynodeeditor
Python Qt NodeEditor (qtpy, PyQt5, PySide)
rdcanon
SMARTS sanitization
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