12 releases

0.5.3+openbabel-3.1.1 Jan 5, 2023
0.5.0+openbabel-3.1.1 Oct 16, 2022
0.4.0+openbabel-3.1.1 Oct 5, 2022
0.1.8+openbabel-3.1.1 Jul 31, 2022
0.1.1+openbabel-3.1.1 Apr 29, 2022

#892 in Science

Download history 106/week @ 2024-02-18 44/week @ 2024-02-25 9/week @ 2024-03-03 9/week @ 2024-03-10

168 downloads per month
Used in 4 crates (via openbabel)

MIT license

5MB
109K SLoC

C++ 109K SLoC // 0.2% comments Rust 386 SLoC // 0.1% comments Shell 2 SLoC

OpenBabel Rust Bindings

OBConversion

OBConversion_new <-> new OBConversion() OBConversion_set_in_format <-> OBConversion::SetInFormat OBConversion_set_out_format <-> OBConversion::SetOutFormat OBConversion_set_in_and_out_formats <-> OBConversion::SetInAndOutFormats OBConversion_read_string <-> OBConversion::ReadString OBConversion_write_string <-> OBConversion::WriteString OBConversion_read_file <-> OBConversion::ReadFile OBConversion_write_file <-> OBConversion::WriteFile OBConversion_get_supported_input_format <-> OBConversion::GetSupportedInputFormat OBConversion_get_supported_output_format <-> OBConversion::GetSupportedOutputFormat

OBMol

OBMol_new <-> new OBMol() OBMol_num_atoms <-> OBMol::NumAtoms OBMol_num_bonds <-> OBMol::NumBonds OBMol_num_hvy_atoms <-> OBMol::NumHvyAtoms OBMol_get_mol_wt <-> OBMol::GetMolWt

OBForceField

OBForceField_find_forcefield <-> OBForceField::FindForceField OBForceField_setup <-> OBForceField::Setup OBForceField_conjugate_gradients <-> OBForceField::ConjugateGradients OBForceField_conjugate_gradients_initialize <-> OBForceField::ConjugateGradientsInitialize OBForceField_conjugate_gradients_take_n_steps <-> OBForceField::ConjugateGradientsTakeNSteps OBForceField_steepest_descent <-> OBForceField::SteepestDescent OBForceField_steepest_descent_initialize <-> OBForceField::SteepestDescentInitialize OBForceField_steepest_descent_take_n_steps <-> OBForceField::SteepestDescentTakeNSteps OBForceField_energy <-> OBForceField::Energy OBForceField_is_setup_needed <-> OBForceField::IsSetupNeeded

OBFingerprint

OBFingerprint_get_fingerprint <-> OBFingerprint::GetFingerprint

OBSmartsPattern

OBSmartsPattern_from_smarts <-> OBSmartsPattern::Init OBSmartsPattern_num_atoms <-> OBSmartsPattern::NumAtoms OBSmartsPattern_num_bonds <-> OBSmartsPattern::NumBonds OBSmartsPattern_num_matches <-> OBSmartsPattern::NumMatches OBSmartsPattern_match <-> OBSmartsPattern::Match

Dependencies