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chematic-3d-0.2.10
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chematic-3d 0.2.10
3D coordinate generation, DREIDING force field, velocity Verlet MD, PDB/XYZ I/O, conformer RMSD — pure Rust, WASM-compatible
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..
align.rs
conformer.rs
constraints.rs
coords.rs
descriptors_3d.rs
determine_bonds.rs
dg.rs
dg_fft.rs
etkdg.rs
etkdg_knowledge.rs
lib.rs
md.rs
minimize.rs
mol_transforms.rs
pdb.rs
pharmacophore_fp_3d.rs
sasa.rs
shape_descriptors.rs
stereo3d.rs
usr.rs
xyz.rs