Pg schemas (#95)

* allow pg schemas usage

FPSim2/FPSim2.py

@@ -68,15 +68,17 @@ def __init__(
         fps_sort: bool = False,
         storage_backend: str = "pytables",
         conn_url: str = "",
-        table_name: str = ""
+        table_name: str = "",
+        pg_schema: str = ""
     ) -> None:
         super(FPSim2Engine, self).__init__(
             fp_filename=fp_filename,
             storage_backend=storage_backend,
             in_memory_fps=in_memory_fps,
             fps_sort=fps_sort,
             conn_url=conn_url,
-            table_name=table_name
+            table_name=table_name,
+            pg_schema=pg_schema
         )
         self.empty_sim = np.ndarray((0,), dtype=[("mol_id", "<u4"), ("coeff", "<f4")])
         self.empty_subs = np.ndarray((0,), dtype="<u4")

FPSim2/__init__.py

@@ -5,4 +5,4 @@
 except Exception as e:
     pass
 
-__version__ = "0.4.3"
+__version__ = "0.4.4"

FPSim2/base.py

@@ -19,6 +19,7 @@ def __init__(
         fps_sort: bool,
         conn_url: str,
         table_name: str,
+        pg_schema: str,
     ) -> None:
 
         self.fp_filename = fp_filename
@@ -41,7 +42,7 @@ def __init__(
                 raise ValueError(
                     "FPSim2 sqla engine only works for PostgreSQL, MySQL and Oracle (experimental)"
                 )
-            self.storage = SqlaStorageBackend(conn_url, table_name)
+            self.storage = SqlaStorageBackend(conn_url, table_name, pg_schema)
 
     @property
     def fps(self):

FPSim2/io/backends/sqla.py

@@ -14,6 +14,7 @@
     select,
     insert,
     func,
+    text,
 )
 from sqlalchemy.orm import declarative_base, DeclarativeMeta
 import numpy as np
@@ -94,16 +95,22 @@ def create_db_table(
             )
             conn.commit()
 
-
 class SqlaStorageBackend(BaseStorageBackend):
-    def __init__(self, conn_url: str, table_name: str = "fpsim2_fingerprints") -> None:
+    def __init__(self, conn_url: str, table_name: str, pg_schema: str) -> None:
         super(SqlaStorageBackend, self).__init__()
         self.conn_url = conn_url
+        self.pg_schema = pg_schema
 
         engine = create_engine(conn_url)
-        metadata = MetaData()
+        if engine.dialect.name == "postgresql" and pg_schema:
+            metadata = MetaData(schema=pg_schema)
+        else:
+            metadata = MetaData()
         metadata.reflect(engine)
-        self.sqla_table = metadata.tables[table_name]
+        if engine.dialect.name == "postgresql" and pg_schema:
+            self.sqla_table = metadata.tables[f"{pg_schema}.{table_name}"]
+        else:
+            self.sqla_table = metadata.tables[table_name]
 
         self.in_memory_fps = True
         self.name = "sqla"