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Update in README and vignettes
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README.md

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@@ -41,23 +41,23 @@ The whole package has been developed and tested in R-3.5, which makes it the rec
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### Dataset level
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`getLeontisList`: Get list of representative/non-redundant RNA structures organized in Equivalence Classes (source: Leontis & Zirbel, 2012)
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`getLeontisList`: Get list of representative/non-redundant RNA structures organized in Equivalence Classes (source: Leontis & Zirbel, 2012).
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`getAltRepres`: Apply filters (e.g. just protein-RNA structures) to select other representants from the members of each class
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`getAltRepres`: Apply filters (e.g. just protein-RNA structures) to select other representants from the members of each class.
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`represAsDataFrame`: From the output of getLeontisList or getAltRepres, generate a data.frame in which each row corresponds to a RNA chain, rather than an Equivalence Class
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`represAsDataFrame`: From the output of getLeontisList or getAltRepres, generate a data.frame in which each row corresponds to a RNA chain, rather than an Equivalence Class.
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`pipeNucData`: From a list of RNA structures/chains computes and returns structural data at the level of the nucleotide
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`pipeNucData`: From a list of RNA structures/chains computes and returns structural data at the level of the nucleotide.
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`pipeProtNucData`: From a list of protein-RNA structures computes and returns the interaction sites distances and atoms
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`pipeProtNucData`: From a list of protein-RNA structures computes and returns the interaction sites distances and atoms.
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`applyToPDB`: Applies a desired function to a list of PDB IDs
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`applyToPDB`: Applies a desired function to a list of PDB IDs.
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`queryEntryList`: Returns the whole list of PDB IDs in the database
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`queryEntryList`: Returns the whole list of PDB IDs in the database.
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`queryObsoleteList`: Returns the list of Obsolete PDB IDs in the database
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`queryObsoleteList`: Returns the list of Obsolete PDB IDs in the database.
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`cleanByPucker`: From the output of pipeNucData subsets a desired subset of nucleotides in a given puckering conformation
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`cleanByPucker`: From the output of pipeNucData subsets a desired subset of nucleotides in a given puckering conformation.
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#### **Functions to query PDB data using the PDBe (EMBL-EBI) REST API or a mirror API from the MMB Lab** (All of them take a PDB ID as input)
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`queryAuthors`: List of authors
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`queryAuthors`: List of authors.
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`queryReldate`: Release date
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`queryReldate`: Release date.
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`queryDepdate`: Deposition date
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`queryDepdate`: Deposition date.
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`queryRevdate`: Revision date
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`queryRevdate`: Revision date.
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`queryDescription`: PDB structure title
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`queryDescription`: Author description.
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`queryCompType`: Compound type (e.g. Nuc or Prot-nuc)
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`queryCompType`: Compound type (e.g. Nuc or Prot-nuc).
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`queryChains`: Chain information
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`queryChains`: Chain information.
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`queryEntities`: Entitity information
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`queryEntities`: Entitity information.
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`countEntities`: In a given pdbID it counts the total number of each different kind of entity (RNA, DNA, Protein ...)
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`countEntities`: In a given pdbID it counts the total number of each different kind of entity (RNA, DNA, Protein ...).
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`queryFormats`: File formats for the given ID
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`queryFormats`: File formats for the given ID.
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`queryHeader`: PDB Header
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`queryHeader`: PDB Header.
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`queryHetAtms`: HETATM entities in structure (includes modified residues, ions and ligands)
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`queryHetAtms`: HETATM entities in structure (includes modified residues, ions and ligands).
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`hasHetAtm`: Checks wether a a given structure contains a particular HETATM entity. It makes use of queryHetAtms
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`hasHetAtm`: Checks wether a a given structure contains a particular HETATM entity. It makes use of queryHetAtms.
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`queryModres`: Modified residues
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`queryModres`: Modified residues.
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`queryLigands`: Ligands in structure
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`queryLigands`: Ligands in structure.
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`queryOrgLigands`: Ligands in structure (substracting ions)
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`queryOrgLigands`: Ligands in structure (substracting ions).
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`queryResol`: Resolution (if applicable)
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`queryResol`: Resolution (if applicable).
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`queryTechnique`: Experimental Technique
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`queryTechnique`: Experimental Technique.
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`queryStatus`: Released/Obsolete and related status information
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`queryStatus`: Released/Obsolete and related status information.
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`queryNDBId`: Cross-reference NDB ID
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`queryNDBId`: Cross-reference NDB ID.
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`queryAPI`: Subfunction of all the previous, which can be used to make alternative queries
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`queryAPI`: Subfunction of all the previous, which can be used to make alternative queries.
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#### **Classify PDB structures** (PDB ID as input)
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`classifyRNA`: Categorizes a structure in "nakedRNA", "protRNA", "ligandRNA", "DNARNA" or "NoRNA"
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`classifyRNA`: Categorizes a structure in different RNA groups.
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`classifyDNA`: Categorizes a structure in "nakedDNA", "protDNA", "ligandDNA", "DNARNA" or "NoDNA"
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`classifyDNA`: Categorizes a structure in different DNA groups.
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#### **Input mmCIF data**
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`cifDownload`: Downloads structure from Protein Data Bank.
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`cifParser`: Reads the 14th common sections of all mmCIF files in the PDB and generates a CIF S4 object.
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`cifAsPDB`: Wrapper of cifParser that generates a pdb object (bio3d compatible S3 object).
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#### **Structure analysis**
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`selectModel`: Selects the model of interest
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`selectModel`: Selects the model of interest.
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`findBindingSite`: Same as pipeProtNucData for a single structure
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`findBindingSite`: Same as pipeProtNucData for a single structure.
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`measureEntityDist`: Measures distances between given entities
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`measureEntityDist`: Measures distances between given entities.
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`measureElenoDist`: Measures distances between given atoms
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`measureElenoDist`: Measures distances between given atoms.
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`trimSphere`: Trim a pdb object and a surrounding sphere of atoms
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`trimSphere`: Trim a pdb object and a surrounding sphere of atoms.
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`trimByID`: Same as trimSphere using the IDs and output of pipeNucData
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`trimByID`: Same as trimSphere using the IDs and output of pipeNucData.
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`checkNuc`: Checks the integrity of all the nucleotides in a given Nucleic Acid structure
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`checkNuc`: Checks the integrity of all the nucleotides in a given Nucleic Acid structure.
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`measureNuc`: Measures a defult/desired set of distances, angles and torsional angles for a given Nucleic Acid strucutre
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`measureNuc`: Measures a defult/desired set of distances, angles and torsional angles for a given Nucleic Acid structure.
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`rVector`: Computes the rVectors between all nucleobases of a structure (source: Bottaro et al, 2014)
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`rVector`: Computes the rVectors between all nucleobases of a structure (source: Bottaro et al, 2014).
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`eRMSD`: Compares structures with the same number of residues using the rVectors (source: Bottaro et al, 2014)
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`eRMSD`: Compares structures with the same number of residues using the rVectors (source: Bottaro et al, 2014).
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`dssr`: Wrapper of DSSR software (source: Lu et al, 2015), if installed.
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veriNA3d-manual.pdf

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veriNA3d-vignettes.pdf

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veriNA3d_R-3.4.tar.gz

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veriNA3d_R-3.5.tar.gz

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