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Chem-Atom is a library used for storing and editing chemical structural formulas. It provides an easy-to-use class Atom, which primarily stores atoms to achieve functions such as structure registration, modification, and conversion.

Project description

Chem-Atom 0.0.5

Chem-Atom is a library used for storing and editing chemical structural formulas. It provides an easy-to-use class Atom,which primarily stores atoms to achieve functions such as structure registration, modification, and conversion.

How to start

  • Ensure that you have Python versions between 3.8 and 3.12. If not, please go to https://www.python.org/downloads/ to download or use conda virtual environment.

  • Using the pip tool to obtain Chem-Atom:

pip install Chem-Atom==0.0.5
  • Import the module. A possible import statement is:
import Atom
  • Or you can use "from ... import ..." statement:
from Atom import *
  • Start!
# example
import Atom
C = Atom.Atom("C")
print(C)
# <Atom id=1234, element=C, bonds=[6616(H), 9832(H), 8182(H), 4138(H)], charge=0, lone_electron=0>

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