fix ranges and clean

* clean

* fix problem missing some results

Author: eloyfelix

.appveyor.yml

@@ -25,12 +25,7 @@ install:
     }
 build_script:
 - ps: |
-    if ($env:PYTHON) {
-      python setup.py sdist
-      pip install --verbose dist\fpsim2-0.1.4.tar.gz
-    } else {
       conda build conda.recipe
       conda install --use-local fpsim2
-    }
 test_script:
 - cmd: python test\test_fpsim.py

.travis.yml

@@ -35,12 +35,7 @@ before_install:
   fi
 install:
 - |
-  if [ -n "$PYTHON" ]; then
-    python setup.py sdist
-    pip install --verbose dist/*.tar.gz
-  elif [ -n "$CONDA" ]; then
-    conda build --py $CONDA conda.recipe
-    conda install --use-local fpsim2
-  fi
+  conda build --py $CONDA conda.recipe
+  conda install --use-local fpsim2
 script:
 - python test/test_fpsim.py

FPSim2/FPSim2.py

@@ -18,7 +18,7 @@ def on_disk_search(query, fp_filename, chunk_indexes, threshold, s_index):
             Numpy array with results.
     """
     with tb.open_file(fp_filename, mode="r") as fp_file:
-        fps = fp_file.root.fps[chunk_indexes[0] : chunk_indexes[1]]
+        fps = fp_file.root.fps[slice(*chunk_indexes)]
     num_fields = len(fps[0])
     fps = fps.view("<u8")
     fps = fps.reshape(int(fps.size / num_fields), num_fields)

FPSim2/io/FPSim2_io.py

@@ -138,10 +138,7 @@ def load_query(mol_string, fp_filename):
         config = fp_file.root.config
         fp_func = config[0]
         fp_func_params = config[1]
-        # if rdkit.__version__ != config[2]:
-        #     print('Warning, FPS were created with RDKit {}, now using {}'
-        #         .format(config[2], rdkit.__version__))
-    # generate the fpe
+    # generate the efp
     efp = rdmol_to_efp(rdmol, fp_func, fp_func_params)
     efp.append(py_popcount(np.array(efp, dtype=np.uint64)))
     efp.insert(0, 0)
@@ -172,7 +169,7 @@ def get_fp_length(fp_func, fp_func_params):
 
 
 def get_bounds_range(query, ranges, threshold, coeff):
-    query_count = py_popcount(query)
+    query_count = query[-1]
     range_to_keep = []
 
     for count, c_range in ranges: