From a29eb3e38414cd252850c9c4fb356f8b2bef6fb4 Mon Sep 17 00:00:00 2001
From: Christoph Helma <helma@in-silico.ch>
Date: Fri, 12 Feb 2021 19:54:07 +0100
Subject: model.rb refactored, mp2d models updated

---
 bin/batch_fingerprints.rb             | 10 ----------
 bin/classification-summary.rb         |  4 ++++
 bin/classification_crossvalidation.rb |  4 ----
 bin/classification_summary.rb         |  4 ----
 bin/crossvalidation.rb                | 15 +++++++++++++++
 bin/fingerprints.rb                   |  6 ++++++
 6 files changed, 25 insertions(+), 18 deletions(-)
 delete mode 100755 bin/batch_fingerprints.rb
 create mode 100755 bin/classification-summary.rb
 delete mode 100755 bin/classification_crossvalidation.rb
 delete mode 100755 bin/classification_summary.rb
 create mode 100755 bin/crossvalidation.rb
 create mode 100755 bin/fingerprints.rb

(limited to 'bin')

diff --git a/bin/batch_fingerprints.rb b/bin/batch_fingerprints.rb
deleted file mode 100755
index cd46ee2..0000000
--- a/bin/batch_fingerprints.rb
+++ /dev/null
@@ -1,10 +0,0 @@
-#!/usr/bin/env ruby
-require_relative "../lib/lazar"
-File.read(ARGV[0]).each_line do |line|
-  unless line.match(/SMILES/i)
-    id,smi = line.chomp.split(",")
-    puts smi
-    c = Compound.from_smiles(smi)
-    puts ([c.smiles] + c.fingerprint).join(",")
-  end
-end
diff --git a/bin/classification-summary.rb b/bin/classification-summary.rb
new file mode 100755
index 0000000..a3e4172
--- /dev/null
+++ b/bin/classification-summary.rb
@@ -0,0 +1,4 @@
+#!/usr/bin/env ruby
+require_relative "../lib/lazar"
+stat = ClassificationStatistics.new ARGV[0]
+stat.summary
diff --git a/bin/classification_crossvalidation.rb b/bin/classification_crossvalidation.rb
deleted file mode 100755
index 4bd6bc6..0000000
--- a/bin/classification_crossvalidation.rb
+++ /dev/null
@@ -1,4 +0,0 @@
-#!/usr/bin/env ruby
-require_relative "../lib/lazar"
-model = ClassificationModel.new ARGV[0]
-model.crossvalidation
diff --git a/bin/classification_summary.rb b/bin/classification_summary.rb
deleted file mode 100755
index a3e4172..0000000
--- a/bin/classification_summary.rb
+++ /dev/null
@@ -1,4 +0,0 @@
-#!/usr/bin/env ruby
-require_relative "../lib/lazar"
-stat = ClassificationStatistics.new ARGV[0]
-stat.summary
diff --git a/bin/crossvalidation.rb b/bin/crossvalidation.rb
new file mode 100755
index 0000000..b7cfdd7
--- /dev/null
+++ b/bin/crossvalidation.rb
@@ -0,0 +1,15 @@
+#!/usr/bin/env ruby
+require_relative "../lib/lazar"
+dir = ARGV[0]
+dependent_variable_type = File.read(File.join(dir, "dependent-variable-type")).chomp
+independent_variable_type = File.read(File.join(dir, "independent-variable-type")).chomp
+if dependent_variable_type == "binary" and independent_variable_type == "binary"
+  model = TanimotoClassificationModel.new dir
+elsif dependent_variable_type == "binary" and independent_variable_type == "numeric"
+  model = CosineClassificationModel.new dir
+elsif dependent_variable_type == "numeric" and independent_variable_type == "binary"
+  model = TanimotoRegressionModel.new dir
+elsif dependent_variable_type == "numeric" and independent_variable_type == "numeric"
+  model = CosineRegressionModel.new dir
+end
+model.crossvalidation
diff --git a/bin/fingerprints.rb b/bin/fingerprints.rb
new file mode 100755
index 0000000..923be8d
--- /dev/null
+++ b/bin/fingerprints.rb
@@ -0,0 +1,6 @@
+#!/usr/bin/env ruby
+require_relative "../lib/lazar"
+File.read(ARGV[0]).each_line do |smi|
+  c = Compound.from_smiles(smi.chomp)
+  puts c.fingerprint.join(",")
+end
-- 
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