gomol2

Go MOL2 simple parser

Description

Simple Go package for parsing Tripos Mol2 File Format.

GoMOL2 Wiki

Feature parsing:

1. Atom

• atom_id
• atom_name
• x, y, z
• atom_type
• substructure
  • subst_name
  • charge
  • status_bit TODO

2. Bond

• bond_id
• origin_atom_id
• target_atom_id
• bond_type
• status_bits TODO

3. Molecule

• mol_name
• num_atoms
• num_bonds
• num_subst TODO
• num_feat TODO
• num_sets TODO
• mol_type
• charge_type
• status_bits
• mol_comment TODO

Install & Usage

Install: go get github.com/ldinc/gomol2/mol2

Example:

Parsing from file:

mol, err := mol2.ParseFile(filename)
fmt.Println(mol)

Parsing from byte-slice

var buffer []byte
...
mol, err := mol2.ParseText(buffer)
fmt.Println(mol)