Eachan Johnson commited on
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Update documentation and configs

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  1. README.md +23 -5
README.md CHANGED
@@ -1,11 +1,11 @@
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  ---
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  license: mit
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  task_categories:
 
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  - text-classification
 
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  - translation
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  - zero-shot-classification
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- - text2text-generation
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- - fill-mask
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  tags:
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  - chemistry
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  - biology
@@ -13,10 +13,23 @@ tags:
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  - SMILES
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  size_categories:
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  - 10M<n<100M
 
 
 
 
 
 
 
 
 
 
 
 
 
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  ---
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  # cyc-pep-6-12mer-70M-2024
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- Set of 70 million (almost) unique cyclic and linear peptides comprising 6-12 amino acids.
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  ## Dataset Details
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@@ -26,11 +39,11 @@ Set of 70 million (almost) unique cyclic and linear peptides comprising 6-12 ami
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  - **Funded by:** The Francis Crick Institute
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  - **License:** MIT
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- ### Dataset Sources [optional]
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  <!-- Provide the basic links for the dataset. -->
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- - **Repository:** [https://huggingface.co/datasets/scbirlab/cyc-pep-6-12mer-70M-2024]
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  <!-- - **Paper [optional]:** [More Information Needed]
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  - **Demo [optional]:** [More Information Needed] -->
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@@ -56,7 +69,12 @@ Developing chemistry models around cyclic peptides.
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  - **peptide_sequence**: Amino acid sequence of linear peptide
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  - **SMILES**: SMILES string of linear peptide
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  - **cyclic_id**: Identifier for cyclic peptide
 
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  - **cysteine_to_N_cyclization**: SMILES string of cyclic peptide
 
 
 
 
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  ## Dataset Creation
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  ---
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  license: mit
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  task_categories:
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+ - fill-mask
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  - text-classification
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+ - text2text-generation
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  - translation
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  - zero-shot-classification
 
 
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  tags:
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  - chemistry
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  - biology
 
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  - SMILES
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  size_categories:
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  - 10M<n<100M
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+ pretty_name: 'Cyclic peptides (70 million)'
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+ configs:
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+ - config_name: full
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+ data_files: "*/*.csv.gz"
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+ default: true
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+ - config_name: split
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+ data_files:
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+ - split: train
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+ path: "train/*.csv.gz"
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+ - split: test
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+ path: "test/*.csv.gz"
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+ - split: validation
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+ path: "validation/*.csv.gz"
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  ---
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  # cyc-pep-6-12mer-70M-2024
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+ Set of 70 million (almost) unique cyclic and linear peptides comprising 6-12 amino acids, each with some calculated molecular properties.
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  ## Dataset Details
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  - **Funded by:** The Francis Crick Institute
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  - **License:** MIT
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+ ### Dataset Sources
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  <!-- Provide the basic links for the dataset. -->
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+ - **Repository:** https://huggingface.co/datasets/scbirlab/cyc-pep-6-12mer-70M-2024
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  <!-- - **Paper [optional]:** [More Information Needed]
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  - **Demo [optional]:** [More Information Needed] -->
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  - **peptide_sequence**: Amino acid sequence of linear peptide
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  - **SMILES**: SMILES string of linear peptide
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  - **cyclic_id**: Identifier for cyclic peptide
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+ - **cyclic_inchikey**: Unique identifier for cyclic peptide
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  - **cysteine_to_N_cyclization**: SMILES string of cyclic peptide
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+ - **cyclic_scaffold**: Murcko scaffold of cyclic peptide
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+ - **cyclic_mwt**: Molecular weight of cyclic peptide
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+ - **cyclic_clogp**: Crippen LogP of cyclic peptide
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+ - **cyclic_tpsa**: Topological polar surface area of cyclic peptide
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  ## Dataset Creation
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