From 5d06820f4cbcda14f9aaa82ed8123751eb97d9b3 Mon Sep 17 00:00:00 2001
From: flucium <flucium@flucium.net>
Date: Fri, 7 Jun 2024 12:14:04 +0900
Subject: [PATCH 1/2] add abcd.py
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this is in reference to the post on x (twitter).

X：https://x.com/Flasushi/status/1791622447315460540
---
 abcd.py | 30 ++++++++++++++++++++++++++++++
 1 file changed, 30 insertions(+)
 create mode 100644 abcd.py

diff --git a/abcd.py b/abcd.py
new file mode 100644
index 0000000..7330f6b
--- /dev/null
+++ b/abcd.py
@@ -0,0 +1,30 @@
+# Posted in X.
+# https://x.com/Flasushi/status/1791622447315460540
+
+from rdkit import Chem
+from rdkit import Chem
+from rdkit.Chem import Descriptors
+from rdkit.Chem import AllChem
+import numpy as np
+
+def compute_descriptors(smiles):
+    mol = Chem.MolFromSmiles(smiles)
+    if mol is None:
+        return None
+
+    mol_weight = Descriptors.MolWt(mol)
+    logp = Descriptors.MolLogP(mol)
+    num_h_donors = Descriptors.NumHDonors(mol)
+    num_h_acceptors = Descriptors.NumHAcceptors(mol)
+
+    fp = AllChem.GetMorganFingerprintAsBitVect(mol, 2, nBits=1024)
+    fp_arr = np.zeros((1,))
+    AllChem.DataStructs.ConvertToNumpyArray(fp, fp_arr)
+
+    descriptors = np.concatenate(([mol_weight, logp, num_h_donors, num_h_acceptors], fp_arr))
+
+    return descriptors
+
+
+if __name__ == '__main__':
+    pass

From 98db9b083eb6c7ba5d8da872763e55923378acc3 Mon Sep 17 00:00:00 2001
From: flucium <flucium@flucium.net>
Date: Fri, 7 Jun 2024 12:39:02 +0900
Subject: [PATCH 2/2] update .gitignore

added .DS_Store and !.gitignore.
---
 .gitignore | 8 +++++++-
 1 file changed, 7 insertions(+), 1 deletion(-)

diff --git a/.gitignore b/.gitignore
index a087b27..b9a40bc 100644
--- a/.gitignore
+++ b/.gitignore
@@ -129,4 +129,10 @@ dmypy.json
 .pyre/
 
 .metals/
-.vscode/
\ No newline at end of file
+.vscode/
+
+
+.DS_Store
+**/.DS_Store
+
+!.gitignore