spdkit 0.1.0

spdkit: Structure Predication Development Kit
Documentation
# Molecule Name
# Created by Agui 10.1.9
#

#
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@<TRIPOS>MOLECULE
Molecule Name
3 2
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1 H1     0.0422    -0.6353     1.0103 H
2 H2    -1.1258     0.3182     0.5801 H
3 O3    -0.5532    -0.3979     0.2957 O
@<TRIPOS>BOND
1 1 3 1
2 2 3 1