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README.md

@@ -128,7 +128,9 @@ topological polar surface area have also been calculated.
 
 ### Configurations
 
-The config `full` gives the entire cleaned wild-type accumulator dataset. Species specific configurations can be accessed:
+The config `all` gives the entire cleaned wild-type accumulator dataset. 
+
+Species specific configurations can be accessed:
 
 ```
 configuration            n_rows
@@ -162,31 +164,32 @@ Developing chemistry models for antibiotic drug discovery.
 
 ## Dataset Structure
 
-- spark_compound_id: Original compound identifier
-- spark_SMILES: Original SMILES string of compound
-- spark_compound_batch_id: Original compound batch identifier
-- pubmed_id: Literature reference
-- doi: Literature reference
-- mic_micromolar: Minimum inhibitory concentration in µM, as in original dataset. Includes inequality symbols like ">"
-- mic_ineq_operator: Conversion of inequalities to "eq", "lt", "gt", "lteq", or "gteq"
-- plain_mic_micromolar: MIC with inequality symbols stripped
-- plain_pmic: pMIC based on MIC with inequality symbols stripped
-- pmic: pMIC if mic_ineq_operator == "eq", otherwise 2x reduced or increased for "lt" or "gt"
-- mic_method: Original method for meauring the MIC
-- species: Bacterial species
-- strain_name: Strain of bacterial species
-- accumulation_phenotype: Whether efflux deficient. In this dataset, all "Wild type"
-- mic_condition: Original condition for measuring MIC
-- id: Numerical almost-unique identifier of compound
-- inchikey: Unique identifier for compound
-- smiles: RDKit-canonicalized SMILES string of compound
-- scaffold: Murcko scaffold of compound
-- mwt: Molecular weight of compound
-- clogp: Crippen LogP of compound
-- tpsa: Topological polar surface area of compound
-- is_train: In training split
-- is_test: In test split
-- is_validation: In validation split
+- **spark_compound_id:** Original compound identifier
+- **spark_SMILES:** Original SMILES string of compound
+- **spark_compound_batch_id:** Original compound batch identifier
+- **pubmed_id:** Literature reference
+- **doi:** Literature reference
+- **mic_micromolar:** Minimum inhibitory concentration in µM, as in original dataset. Includes inequality symbols like ">"
+- **mic_ineq_operator:** Conversion of inequalities to "eq", "lt", "gt", "lteq", or "gteq"
+- **plain_mic_micromolar:** MIC with inequality symbols stripped
+- **plain_pmic:** pMIC based on MIC with inequality symbols stripped
+- **pmic:** pMIC if mic_ineq_operator == "eq", otherwise -1 or +1 for "lt" or "gt"
+- **mic_method:** Original method for meauring the MIC
+- **species:** Bacterial species
+- **strain_name:** Strain of bacterial species
+- **strain_name_full:** Full name of bacterial strain, concatenation of `species` and `strain_name`
+- **accumulation_phenotype:** Whether efflux deficient. In this dataset, all "Wild type"
+- **mic_condition:** Original condition for measuring MIC
+- **id:** Numerical almost-unique identifier of compound
+- **inchikey:** Unique identifier for compound
+- **smiles:** RDKit-canonicalized SMILES string of compound
+- **scaffold:** Murcko scaffold of compound
+- **mwt:** Molecular weight of compound
+- **clogp:** Crippen LogP of compound
+- **tpsa:** Topological polar surface area of compound
+- **is_train:** In training split
+- **is_test:** In test split
+- **is_validation:** In validation split
 
 ## Dataset Creation
 

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