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Author:
Thang Pham
Summary:
A computational chemistry agent for molecular simulation tasks.
Latest version:
0.5.0
Required dependencies:
ase
|
deepdiff
|
fastmcp
|
globus-sdk
|
grandalf
|
ipython-genutils
|
langchain
|
langchain-anthropic
|
langchain-experimental
|
langchain-google-genai
|
langchain-groq
|
langchain-mcp-adapters
|
langchain-ollama
|
langchain-openai
|
langgraph
|
langgraph-checkpoint
|
langgraph-prebuilt
|
langgraph-sdk
|
langsmith
|
mace-torch
|
mcp
|
numexpr
|
numpy
|
pandas
|
pubchempy
|
pydantic
|
pymatgen
|
pyppeteer
|
pytest
|
pytest-asyncio
|
rdkit
|
rich
|
stmol
|
streamlit
|
toml
Optional dependencies:
e3nn
|
fairchem-core
|
faiss-cpu
|
ipython-genutils
|
langchain-huggingface
|
langchain-text-splitters
|
mp-api
|
parsl
|
pymupdf
|
sentence-transformers
|
stmol
|
streamlit
|
tblite
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