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sci-form 0.14.4
High-performance 3D molecular conformer generation using ETKDG distance geometry
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..
alignment
alpha
ani
beta
bin
charges
charges_eeq
dft
dipole
dispersion
distgeom
dos
dynamics_live
eht
esp
forcefield
gpu
hf
ir
materials
ml
nmr
optimization
pm3
population
rings
scf
smarts
solvation_alpb
spectroscopy
surface
transport
xtb
canonical_smiles.rs
clustering.rs
conformer.rs
dynamics.rs
etkdg.rs
experimental_status.rs
fixture_io.rs
graph.rs
lib.rs
mesh.rs
periodic.rs
potentials.rs
reactivity.rs
smiles.rs
smirks.rs
solvation.rs
stereo.rs
topology.rs