Synthesis generative model
MIT License
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Published by whitead over 1 year ago
@pschwllr fixed forward reaction problems
Published by whitead almost 2 years ago
use interpretable machine learning to explain chemical reactions
N-Dimensional MD engine with symmetry group constraints written in C
QM-based enzyme model generation and validation.
A materials discovery algorithm geared towards exploring high-performance candidates in new chemi...
Natural language computational chemistry command line interface.
A lightweight python-only library for reading and writing SMILES strings
The aim of auto-paper is to give you tips, tricks, and tools to accelerate your publication rate ...
Learning Protein-Ligand Affinity with Atomic Environment Vectors
Combinatorial Complex Score-based Diffusion model using stochastic differential equations
A toolkit for enzyme active site modeling (ASM).
ML4Chem: Machine Learning for Chemistry and Materials
Python tools for analysis of chemical compounds.
Software design & development with AI
an automatic reaction network generator for reactive molecular dynamics simulation