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 |
#375 in Science
273 downloads per month
Used in 4 crates
(via openbabel)
5MB
109K
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