_pkgdown.yml

url: https://nanx.me/tidychem/

template:
  bootstrap: 5

reference:
  - title: "Load molecules"
    desc: >
      Read and parse SMILES, SDF, MOL files or strings.
    contents:
      - read_smiles
      - read_sdf
      - parse_smiles
      - parse_sdf
      - print.tidymol
  - title: "Molecular fingerprints"
    desc: >
      Compute molecular fingerprints.
    contents:
      - fp_morgan
      - fp_maccs
      - fp_rdkit
      - fp_atompair
      - fp_torsion
      - fp_pharm2d
      - fp_erg
      - fp_pattern
      - print.tidyfps
  - title: "Molecular descriptors"
    desc: >
      Compute 2D/3D molecular descriptors.
    contents:
      - desc_2d
      - desc_3d
      - get_alldesc_2d
      - print.tidydesc
  - title: "Fingerprint similarity"
    desc: >
      Compute molecular fingerprint similarities.
    contents:
      - sim
  - title: "Utilities"
    desc: >
      Utility functions.
    contents:
      - install_rdkit
      - is_installed_rdkit
      - rdkit
      - tidychem_example
      - rdkit_version