From 19e49d6dcbe62a0b9bb28a2a309642a7bc8615ff Mon Sep 17 00:00:00 2001 From: Ivan Chernyshov Date: Wed, 25 Sep 2024 02:26:40 +0300 Subject: [PATCH] Fixes display error for doxs ipynb lists --- docs/source/advanced_search.ipynb | 85 +++++++++++++++++++++++++-- docs/source/basic_search.ipynb | 7 ++- docs/source/compound_properties.ipynb | 18 +++++- 3 files changed, 103 insertions(+), 7 deletions(-) diff --git a/docs/source/advanced_search.ipynb b/docs/source/advanced_search.ipynb index 029c668..8160ba5 100644 --- a/docs/source/advanced_search.ipynb +++ b/docs/source/advanced_search.ipynb @@ -928,15 +928,90 @@ "source": [ "Its columns can be divided in 5 groups:\n", "\n", - "1. General properties\n", + "1. General properties:\n", "\n", - "2. Molecular files\n", + " - `ID`: NIST Compound ID\n", "\n", - "3. NIST Chemistry WebBook data\n", + " - `name`: chemical name\n", "\n", - "4. NIST public data\n", + " - `synonyms`: synonyms\n", + "\n", + " - `formula`: chemical formula\n", + "\n", + " - `mol_weight`: molecular weigth\n", + "\n", + " - `inchi` / `inchi_key`: InChI / InChIKey strings\n", + "\n", + " - `cas_rn`: CAS Registry Number\n", + "\n", + "2. Molecular files:\n", + "\n", + " - `mol2D` / `mol3D`: 2D and 3D MOL-files\n", + "\n", + "3. NIST Chemistry WebBook data:\n", + "\n", + " - Gas phase thermochemistry data\n", + "\n", + " - Condensed phase thermochemistry data\n", + "\n", + " - Phase change data\n", + "\n", + " - Reaction thermochemistry data\n", + "\n", + " - Gas phase ion energetics data\n", + "\n", + " - Ion clustering data\n", + "\n", + " - IR Spectrum\n", + "\n", + " - THz IR spectrum\n", + "\n", + " - Mass spectrum (electron ionization)\n", + "\n", + " - UV/Visible spectrum\n", + "\n", + " - Gas Chromatography\n", + "\n", + " - Vibrational and/or electronic energy levels\n", + "\n", + " - Constants of diatomic molecules\n", + "\n", + " - Henry's Law data\n", + "\n", + " - Fluid Properties\n", + "\n", + "4. NIST public data:\n", + "\n", + " - Computational Chemistry Comparison and Benchmark Database\n", + "\n", + " - Electron-Impact Ionization Cross Sections (on physics web site)\n", + "\n", + " - Gas Phase Kinetics Database\n", + "\n", + " - Microwave spectra (on physics lab web site)\n", + "\n", + " - NIST Atomic Spectra Database - Ground states and ionization energies (on physics web site)\n", + "\n", + " - NIST Atomic Spectra Database - Levels Holdings (on physics web site)\n", + "\n", + " - NIST Atomic Spectra Database - Lines Holdings (on physics web site)\n", + "\n", + " - NIST Polycyclic Aromatic Hydrocarbon Structure Index\n", + "\n", + " - Reference simulation\n", + "\n", + " - Reference simulation: SPC/E Water\n", + "\n", + " - Reference simulation: TraPPE Carbon Dioxide\n", + "\n", + " - X-ray Photoelectron Spectroscopy Database, version 5.0\n", + "\n", + "5. NIST subscription data:\n", + "\n", + " - NIST / TRC Web Thermo Tables, \"lite\" edition (thermophysical and thermochemical data)\n", + "\n", + " - NIST / TRC Web Thermo Tables, professional edition (thermophysical and thermochemical data)\n", "\n", - "5. NIST subscription data\n", "\n", "All columns except for the first group contain URLs for the corresponding data, allowing one to parse the relevant pages without the need to preload the compounds themselves:" ] diff --git a/docs/source/basic_search.ipynb b/docs/source/basic_search.ipynb index cc3ac5b..a7adbf5 100644 --- a/docs/source/basic_search.ipynb +++ b/docs/source/basic_search.ipynb @@ -16,11 +16,16 @@ "## Basic search\n", "\n", "There are five available search types:\n", + "\n", " - by [name](https://webbook.nist.gov/chemistry/name-ser/) (`search_type = 'name'`);\n", + "\n", " - by [InChI](https://webbook.nist.gov/chemistry/inchi-ser/) (`search_type = 'inchi'`);\n", + "\n", " - by [CAS RN](https://webbook.nist.gov/chemistry/cas-ser/) (`search_type = 'cas'`);\n", + "\n", " - by [chemical formula](https://webbook.nist.gov/chemistry/form-ser/) (`search_type = 'formula'`);\n", - " - and by NIST Compound ID (`search_type = 'id'`):" + "\n", + " - and by NIST Compound ID (`search_type = 'id'`):\n" ] }, { diff --git a/docs/source/compound_properties.ipynb b/docs/source/compound_properties.ipynb index 9ae0dfe..7230003 100644 --- a/docs/source/compound_properties.ipynb +++ b/docs/source/compound_properties.ipynb @@ -110,22 +110,38 @@ "## Properties\n", "\n", "The `nist.compound.NistCompound` object contains information extracted from the NIST Chemistry WebBook's compound web page. It can be divided into three groups:\n", + "\n", " - **Basic properties** — properties which are already extracted from the compound web page:\n", + "\n", " - `ID`: NIST Compound ID;\n", + "\n", " - `name`: chemical name;\n", + "\n", " - `synonyms`: synonyms;\n", + "\n", " - `formula`: chemical formula;\n", + "\n", " - `mol_weight`: molecular weigth;\n", + "\n", " - `inchi` / `inchi_key`: InChI / InChIKey strings;\n", + "\n", " - `cas_rn`: CAS Registry Number.\n", + "\n", " - **Reference properties** — dictionaries {property name => URL}. There are four subgroups:\n", + "\n", " - `mol_refs`: molecular properties, which are 2D and 3D MOL-files;\n", + "\n", " - `data_refs`: WebBook properties, which are stored in NIST Chemistry WebBook;\n", + "\n", " - `nist_public_refs`: other properties, which are stored in public NIST websites;\n", + "\n", " - `nist_subscription_refs`: other properties, which are stored in paid NIST websites.\n", + "\n", " - **Extracted properties** — properties extracted from the URLs provided by **reference properties**:\n", + "\n", " - `mol2D` / `mol3D`: text blocks of 2D / 3D MOL-files;\n", - " - `ir_specs` / `thz_specs` / `ms_specs` / `uv_specs`: JDX-formatted text blocks of IR / THz / MS / UV spectra." + "\n", + " - `ir_specs` / `thz_specs` / `ms_specs` / `uv_specs`: JDX-formatted text blocks of IR / THz / MS / UV spectra.\n" ] }, {